Basic information
- Name:
2-Propenoic acid,2-[[(phenylmethoxy)carbonyl]amino]-, methyl ester
- Superlist Name:
- Methyl 2-{[(benzyloxy)carbonyl]amino}acrylate
- CAS No.:
21149-17-7
- Molecular Structure:
![Molecular Structure of 21149-17-7 (2-Propenoic acid,2-[[(phenylmethoxy)carbonyl]amino]-, methyl ester)](http://www.lookchem.com/300w/2010/0620/21149-17-7.jpg)
- Formula:
- C12H13NO4
- Molecular Weight:
- 235.24
- Synonyms:
- Acrylicacid, 2-(carboxyamino)-, 2-benzyl methyl ester (6CI,8CI);N-Benzyloxycarbonyldehydroalanine methylester;
- Density:
- 1.182 g/cm3
- Boiling Point:
- 358 °C at 760 mmHg
- Flash Point:
- 170.3 °C
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Specification
The 2-Propenoic acid,2-[[(phenylmethoxy)carbonyl]amino]-, methyl ester, with CAS registry number 21149-17-7, has the systematic name of methyl 2-{[(benzyloxy)carbonyl]amino}prop-2-enoate. This chemical should be stored at the temperature of -15°C. And the chemical formula of this chemical is C12H13NO4.
Physical properties of 2-Propenoic acid,2-[[(phenylmethoxy)carbonyl]amino]-, methyl ester: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.53; (6)ACD/BCF (pH 7.4): 32.18; (7)ACD/KOC (pH 5.5): 420.85; (8)ACD/KOC (pH 7.4): 416.23; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 61.04 cm3; (15)Molar Volume: 198.9 cm3; (16)Polarizability: 24.2×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.182 g/cm3; (19)Flash Point: 170.3 °C; (20)Enthalpy of Vaporization: 60.34 kJ/mol; (21)Boiling Point: 358 °C at 760 mmHg; (22)Vapour Pressure: 2.62E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)\C(=C)NC(=O)OCc1ccccc1
(2)InChI: InChI=1/C12H13NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15)
(3)InChIKey: STFUIEDYPRMRNN-UHFFFAOYAJ
