C20H31NO5 Heptanoic acid, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301

khoom

C20H31NO5 Heptanoic acid, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301

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Product Detail

Khoom cim npe

Lub cev muaj zog

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 365.46 ib -
Boiling Point (Predicted) 504.1 ± 50.0 ° C Xov: 760 Torr
Ceev (Predicted) 1.091 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 11.82 ± 0.46 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomeric SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H] (CC) C
InChI
InChI = 1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21-19(24)25-13-15-10- 8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/ m0s 1
InChI Key
AZTSBAWJROLLRIQ-LESCRADOSA-N

Huab Cua Huab Cua

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Kub

Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 616 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 617 ib pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 617 ib pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 617 ib pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 617 ib pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 617 ib pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 617 ib pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 617 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 616 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 604 ib 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 3 450 pH 1; Kub: 25 ° C (1) ACD
Koc ib 3460 pH 2; Kub: 25 ° C (1) ACD
Koc ib 3460 pH 3; Kub: 25 ° C (1) ACD
Koc ib 3460 pH 4; Kub: 25 ° C (1) ACD
Koc ib 3460 pH 5; Kub: 25 ° C (1) ACD
Koc ib 3460 pH 6; Kub: 25 ° C (1) ACD
Koc ib 3460 pH 7; Kub: 25 ° C (1) ACD
Koc ib 3460 pH 8; Kub: 25 ° C (1) ACD
Koc 3 450 pH 9; Kub: 25 ° C (1) ACD
Koc ib 3390 pH 10; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 1; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logD 3.97 ib pH 2; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 3; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 4; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 5; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 6; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 7; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 8; Kub: 25 ° C (1) ACD
logD 3.97 ib pH 9; Kub: 25 ° C (1) ACD
logD 3.96 ib pH 10; Kub: 25 ° C (1) ACD
logP 3.974 ± 0.543 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 0.062 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 0.062 g / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.7 x 10-4 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 9; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 1.7 x 10-4 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molecular Luj 365.46 ib    
pKa 11.82 ± 0.46 Feem ntau acidic kub: 25 ° C (1) ACD
pKa -1.56 ± 0.70 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 5.56 x 10-11 Torr 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 1.091 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 334.7 ± 3.0 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 12   (1) ACD
H Txais 6   (1) ACD
H Pub 2   (1) ACD
H Pub/Acceptor Sum 8   (1) ACD
logP 3.974 ± 0.543 Kub: 25 ° C (1) ACD
Molecular Luj 365.46 ib    

(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 84.9 ua 2 (1) ACD

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

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Boiling Point 504.1 ± 50.0 ° C Xov: 760 Torr (1) ACD
Enthalpy ntawm Vaporization 81.44 ± 3.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 258.6 ± 30.1 ° C   (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 Tshaj Tawm Txog Hazard Qhov chaw
H301 Toxic 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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