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651035-84-6

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Basic Information
CAS No.: 651035-84-6
Name: Methyl N-Boc-3-chloro-L-alaninate
Article Data: 5
Molecular Structure:
Molecular Structure of 651035-84-6 (Methyl N-Boc-3-chloro-L-alaninate)
Formula: C9H16ClNO4
Molecular Weight: 237.683
Synonyms: L-Alanine, 3-chloro-N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester;(R)-2-tert-Butoxycarbonylamino-3-chloro-propionic acid methyl ester;
Density: 1.161 g/cm3
Melting Point: 62-64 °C
Boiling Point: 321.2 °C at 760 mmHg
Flash Point: 148.1 °C
PSA: 64.63000
LogP: 1.68240
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Specification

The Methyl N-Boc-3-chloro-L-alaninate, with the CAS registry number 651035-84-6, is also known as (R)-2-tert-Butoxycarbonylamino-3-chloro-propionic acid methyl ester. It belongs to the product category of Small molecule. This chemical's molecular formula is C9H16ClNO4 and molecular weight is 237.68. What's more, its systematic name is methyl (2R)-2-(tert-butoxycarbonylamino)-3-chloro-propanoate.

Physical properties of Methyl N-Boc-3-chloro-L-alaninate are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 64.63 Å2; (9)Index of Refraction: 1.456; (10)Molar Refractivity: 55.66 cm3; (11)Molar Volume: 204.6 cm3; (12)Polarizability: 22.06×10-24cm3; (13)Surface Tension: 35.1 dyne/cm; (14)Density: 1.161 g/cm3; (15)Flash Point: 148.1 °C; (16)Enthalpy of Vaporization: 56.29 kJ/mol; (17)Boiling Point: 321.2 °C at 760 mmHg; (18)Vapour Pressure: 0.000302 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N[C@@H](CCl)C(=O)OC
(2)InChI: InChI=1S/C9H16ClNO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
(3)InChIKey: VAUXVOGTPPDPQC-LURJTMIESA-N