-
Name
3-BOC-AMINO-3-(2'-CHLOROPHENYL)PROPIONIC ACID
- EINECS
- CAS No. 284493-66-9
- Density 1.243 g/cm3
- Solubility
- Melting Point
- Formula C14H18ClNO4
- Boiling Point 446.9 °C at 760 mmHg
- Molecular Weight 299.75
- Flash Point 224.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms DL-N-Boc-β-(2-Chlorophenyl)-alanine;Benzenepropanoic acid, 2-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-;3-Boc-amino-3-(2'-chlorophenyl)propionic acid;Benzenepropanoic acid, 2-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (betaR)-;
- PSA 75.63000
- LogP 3.77140
Boc-3-amino-3-(2'-chlorophenyl)propionic acid Specification
The 3-[(tert-Butoxycarbonyl)amino]-3-(2-chlorophenyl)propanoic acid, with the CAS registry number 284493-66-9, is also known as DL-N-Boc-β-(2-Chlorophenyl)-alanine. This chemical's molecular formula is C14H18ClNO4 and formula weight is 299.75. What's more, its IUPAC name is 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
Physical properties of 3-[(tert-Butoxycarbonyl)amino]-3-(2-chlorophenyl)propanoic acid are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 7.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 61.65; (8)ACD/KOC (pH 7.4): 1.07; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 75.39 cm3; (15)Molar Volume: 240.9 cm3; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.243 g/cm3; (18)Flash Point: 224.1 °C; (19)Enthalpy of Vaporization: 74.31 kJ/mol; (20)Boiling Point: 446.9 °C at 760 mmHg; (21)Vapour Pressure: 9.06E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1Cl
(2)InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
(3)InChIKey: JBKHFGREKMCWAU-UHFFFAOYSA-N
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