-
Name
Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)-
- EINECS
- CAS No. 52558-24-4
- Article Data16
- CAS DataBase
- Density 1.24 g/cm3
- Solubility
- Melting Point
- Formula C8H15NO5
- Boiling Point 391.7 °C at 760 mmHg
- Molecular Weight 205.211
- Flash Point 190.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (S)-3-(tert-Butoxycarbonyl)-2-hydroxypropanoic acid;
- PSA 95.86000
- LogP 0.34750
Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)- Specification
The Propanoic acid, 3-[[(1, 1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)-, with the CAS registry number 52558-24-4, is also known as (S)-3-(tert-Butoxycarbonyl)-2-hydroxypropanoic acid. It belongs to the product category of N-BOC. This chemical's molecular formula is C8H15NO5 and molecular weight is 205.2084. What's more, its systematic name is (2S)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxypropanoic acid.
Physical properties about Propanoic acid, 3-[[(1, 1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)- are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -2.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 65.07 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 47.5 cm3; (15)Molar Volume: 165.4 cm3; (16)Polarizability: 18.83×10-24 cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 190.7 °C; (20)Enthalpy of Vaporization: 74.16 kJ/mol; (21)Boiling Point: 391.7 °C at 760 mmHg; (22)Vapour Pressure: 9.29E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NC[C@H](O)C(=O)O
(2) InChI: InChI=1/C8H15NO5/c1-8(2,3)14-7(13)9-4-5(10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m0/s1
(3) InChIKey: JJCAYTVAYSGVLA-YFKPBYRVBB
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