C9H11FN2O5 Uridine, 2' -deoxy-2' -fluoro- (7CI, 8CI, 9CI, ACI)

khoom

C9H11FN2O5 Uridine, 2' -deoxy-2' -fluoro- (7CI, 8CI, 9CI, ACI)

Cov ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

784-71-4 ib

H228

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 246.19 Nws -
Melting Point (Kev sim) 149-150 ° C -
Ceev (Predicted) 1.63 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 9.39 ± 0.10 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES

O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2F

Isomeric SMILES

F[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C(=O)NC(=O)C=C2

InChI

InChI = 1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4, 6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1

InChI Key

UIYWFOZZIZEEKJ-XVFCMESISA-N

4 Lwm Lub Npe rau Cov Khoom no

2' -Deoxy-2' -fluorouridine (ACI); 1-(2-Deoxy-2-fluoro- β -D-ribofuranosyl) uracil; 2'-Fluoro-2' -deoxyuridine; 2'-Fluoro-uridine

Cov khoom muaj
Optical thiab Scattering
Kub

Optical thiab Scatering

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Optical Rotatory zog +52 deg Cov kuab tshuaj: dej; 589.3nm ;ua. Kub: 20 ° C (1) CAS

(1) Codington, John F.; Phau ntawv Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus

Kub

Khoom Tus nqi Cov xwm txheej Source
Melting Point 149-150 ° C (1) IB
Melting Point Saib Daim Ntawv Qhia Tag Nrho (2) CAS
Melting Point Saib Daim Ntawv Qhia Tag Nrho (3) IB

(1) Mercer, John R.; Phau ntawv Journal of Medicinal Chemistry, (1989), 32(6), 1289-94, CAplus

(2) Codington, John F.; Phau ntawv Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus

(3) Van Aerschot, A.; Bulletin des Societes Chimiques Belges, (1989), 98(12), 937-41, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
Hetero NMR
IR
Pawg
Raman
UV thiab Visible

Huab Cua Huab Cua

Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 1.0 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 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 12.1 pH 1; Kub: 25 ° C (1) ACD
Koc 12.1 pH 2; Kub: 25 ° C (1) ACD
Koc 12.1 pH 3; Kub: 25 ° C (1) ACD
Koc 12.1 pH 4; Kub: 25 ° C (1) ACD
Koc 12.1 pH 5; Kub: 25 ° C (1) ACD
Koc 12.1 pH 6; Kub: 25 ° C (1) ACD
Koc 12.1 pH 7; Kub: 25 ° C (1) ACD
Koc 11.6 pH 8; Kub: 25 ° C (1) ACD
Koc 8.45 Nws pH 9; Kub: 25 ° C (1) ACD
Koc 2.33 ib pH 10; Kub: 25 ° C (1) ACD
logD -0.54 pH 1; Kub: 25 ° C (1) ACD
logD -0.54 pH 2; Kub: 25 ° C (1) ACD
logD -0.54 pH 3; Kub: 25 ° C (1) ACD
logD -0.54 pH 4; Kub: 25 ° C (1) ACD
logD -0.54 pH 5; Kub: 25 ° C (1) ACD
logD -0.54 pH 6; Kub: 25 ° C (1) ACD
logD -0.54 pH 7; Kub: 25 ° C (1) ACD
logD -0.56 pH 8; Kub: 25 ° C (1) ACD
logD -0.70 Nws pH 9; Kub: 25 ° C (1) ACD
logD -1.25 pH 10; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logP -0.538 ± 0.456 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 4.9 g / L Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 5.2 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 6.9 g/l yog pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 25 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 4.9 g / L Unbuffered Dej pH 5.53; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 0.020 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 0.028 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 0.10 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 0.020 mol / L Unbuffered Dej pH 5.53; Kub: 25 ° C (1) ACD
Molecular Luj 246.19 Nws    
pKa 9.39 ± 0.10 Feem ntau acidic kub: 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 1.63 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 150.8 ± 5.0 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 4   (1) ACD
H Txais 7   (1) ACD
H Pub 3   (1) ACD
H Pub/Acceptor Sum 10   (1) ACD
logP -0.538 ± 0.456 Kub: 25 ° C (1) ACD
Molecular Luj 246.19 Nws    

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

Cov qauv ntsig txog

Khoom Tus nqi Cov xwm txheej Source
Polar Surface Area 99.1a 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 Hazard Statement Source
H228 Flammable khoom European Chemical Agency (ECHA) Classification & Labelling

Cov Khoom Muag - Cov ntawv ceeb toom 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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