-
Name
(S)-METHYL 4-(BOC-(METHYL)AMINO)-5-HYDROXYPENTANOATE
- EINECS
- CAS No. 130205-54-8
- Density 1.094 g/cm3
- Solubility
- Melting Point
- Formula C12H23NO5
- Boiling Point 356.2 °C at 760 mmHg
- Molecular Weight 261.31
- Flash Point 169.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (S)-4-[[(tert-Butoxy)carbonyl]methylamino]-5-hydroxypentanoic acid methyl ester;Pentanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]methylamino]-5-hydroxy-, methyl ester;
- PSA 76.07000
- LogP 1.16740
(S)-Methyl 4-(Boc-(methyl)amino)-5-hydroxypentanoate Specification
This chemical is called (S)-Methyl 4-(Boc-(methyl)amino)-5-hydroxypentanoate, and its systematic name is pentanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]methylamino]-5-hydroxy-, methyl ester. With the molecular formula of C12H23NO5, its molecular weight is 261.31. In additiion, the CAS registry number of this chemical is 130205-54-8.
Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.37; (6)ACD/BCF (pH 7.4): 9.37; (7)ACD/KOC (pH 5.5): 172.65; (8)ACD/KOC (pH 7.4): 172.65; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 76.07Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 66.37 cm3; (15)Molar Volume: 238.7 cm3; (16)Polarizability: 26.31×10-24cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 1.094 g/cm3; (19)Flash Point: 169.2 °C; (20)Enthalpy of Vaporization: 69.63 kJ/mol; (21)Boiling Point: 356.2 °C at 760 mmHg; (22)Vapour Pressure: 1.67E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CC(C)(C)OC(=O)N(C)C(CCC(=O)OC)CO
(2)InChI: InChI=1/C12H23NO5/c1-12(2,3)18-11(16)13(4)9(8-14)6-7-10(15)17-5/h9,14H,6-8H2,1-5H3
(3)InChIKey: DXRIOKFCMBBQRQ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C12H23NO5/c1-12(2,3)18-11(16)13(4)9(8-14)6-7-10(15)17-5/h9,14H,6-8H2,1-5H3
(5)Std. InChIKey: DXRIOKFCMBBQRQ-UHFFFAOYSA-N
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