C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302

khoom

C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302

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Product Detail

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Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 371.35 Nws -
Melting Point (Kev sim) 152 ° C -
Ceev (Predicted) 1.70 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomeric SMILES O[C@H]1[C@H](N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)O[C@H]( CO) [C@H]1O
InChI
InChI = 1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21- 16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17, 23-25H,6H2,(H,18,19,21,26 )/t10-,12-,13-,17-/m1/s1
InChI Key
NZDWTKFDAAUOODA-CNEMSGBDSA-N
3 Lwm Lub Npe rau Cov Khoom no
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine

Kev sim khoom

Cov khoom muaj
Kub

Kub

Khoom

Tus nqi

Qhov xwm txheej Qhov chaw
Melting Point

152 ° C

(1) IB

(1) Gopalakrishnan, Vidhya; Kev Ua Haujlwm - Indian Academy of Sciences, Chemical Sciences, (1989), 101(5), 401-13, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
Hetero NMR
IR

Huab Cua Huab Cua

Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 1.0 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.83 ib pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.56 ib pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.67 ib pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.68 ib pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.65 ib pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.37 ib pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.16 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 10; Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 12.6 pH 1; Kub: 25 ° C (1) ACD
Koc 48.2 ib pH 2; Kub: 25 ° C (1) ACD
Koc 67.3 ib pH 3; Kub: 25 ° C (1) ACD
Koc 70.1 ib pH 4; Kub: 25 ° C (1) ACD
Koc 70.3 ib pH 5; Kub: 25 ° C (1) ACD
Koc 69.5 ib pH 6; Kub: 25 ° C (1) ACD
Koc 62.2 ib pH 7; Kub: 25 ° C (1) ACD
Koc 30.5 ib pH 8; Kub: 25 ° C (1) ACD
Koc 5.54 ib pH 9; Kub: 25 ° C (1) ACD
Koc 1.22 pH 10; Kub: 25 ° C (1) ACD
logD 0.12 pH 1; Kub: 25 ° C (1) ACD
logD 0.70 ib pH 2; Kub: 25 ° C (1) ACD
logD 0.85 ib pH 3; Kub: 25 ° C (1) ACD
logD 0.86 ib pH 4; Kub: 25 ° C (1) ACD
logD 0.87 ib pH 5; Kub: 25 ° C (1) ACD
logD 0.86 ib pH 6; Kub: 25 ° C (1) ACD
logD 0.81 ib pH 7; Kub: 25 ° C (1) ACD
logD 0.50 ib pH 8; Kub: 25 ° C (1) ACD
logD -0.24 pH 9; Kub: 25 ° C (1) ACD
logD -0.89 Nws pH 10; Kub: 25 ° C (1) ACD
logP 0.868 ± 0.577 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 0.037 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.22 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 0.056 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 0.041 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 0.041 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 0.037 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 0.041 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 0.045 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 0,089 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 0.48 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 2.2 g / L pH 10; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Loj Solubility 0.041 g / L Unbuffered Dej pH 5.93; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.0 x 10-4 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 5.8 x 10-4 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 1.5 x 10-4 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-4 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-4 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.0 x 10-4 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-4 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.2 x 10-4 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 2.4 x 10-4 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 6.0 x 10-3 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-4 mol / L Unbuffered Dej pH 5.93; Kub: 25 ° C (1) ACD
Molecular Luj 371.35 Nws    
pKa 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 1.39 ± 0.10 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Qhov ntom

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 1.70 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 217.3 ± 7.0 cm3/mol Kub: 20 ° C; Xov: 760 Torr (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 6   (1) ACD
H Txais 10   (1) ACD
H Pub 4   (1) ACD
H Pub/Acceptor Sum 14   (1) ACD
logP 0.868 ± 0.577 Kub: 25 ° C (1) ACD
Molecular Luj 371.35 Nws    

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Cov qauv ntsig txog

Khoom Tus nqi

Qhov xwm txheej

Qhov chaw
Polar Surface Area 143 A 2 (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

GHS Hazard Statements

Code Nqe lus piav txog kev puas tsuaj Qhov chaw
H333 Tej zaum yuav muaj teeb meem yog tias nqus tau Kws muaj txuj Curated
H303 Tej zaum yuav muaj teeb meem yog tias nqos tau Kws muaj txuj Curated
H302 Ua phem yog nqos European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws

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Regulatory List: REACH, TCSI

Cov Ntaub Ntawv Qhia Txog Kev Lag Luam: Public

Regulatory Synonyms
Adenosine, N-benzoyl- REACH, TSI

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N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide REACH

-

N6-Benzoyladenosine REACH

-

Paub meej los ntawm Lub Tebchaws / Thoob Ntiaj Teb & Lwm Cov Npe Lub Tebchaws / Cheeb Tsam Cov Ntaub Ntawv Muaj

Cov ntsiab lus ntawm European Union

Inventory Status on REACH List of Registered Substances

https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658

Daim Ntawv Teev Npe Kev Cai EC No.: 610-251-3

Taiwan Summary

TCSI Taiwan Government Ga


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