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79631-04-2

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Basic Information
CAS No.: 79631-04-2
Name: D-Tryptophan,N-(methoxycarbonyl)-, methyl ester
Article Data: 1
Molecular Structure:
Molecular Structure of 79631-04-2 (D-Tryptophan,N-(methoxycarbonyl)-, methyl ester)
Formula: C14H16N2O4
Molecular Weight: 276.292
Synonyms: Tryptophan, N-(methoxycarbonyl)-, methyl ester;
Density: 1.273 g/cm3
Boiling Point: 494.1 °C at 760 mmHg
Flash Point: 252.6 °C
PSA: 80.42000
LogP: 1.99890
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  • D-Tryptophan,N-(methoxycarbonyl)-, methyl ester

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Specification

The CAS registry number of D-Tryptophan,N-(methoxycarbonyl)-, methyl ester is 79631-04-2. This chemical is also named as Tryptophan, N-(methoxycarbonyl)-, methyl ester. In addition, its molecular formula is C14H16N2O4 and molecular weight is 276.2878. Its systematic name is called methyl N-(methoxycarbonyl)tryptophanate.

Physical properties about D-Tryptophan,N-(methoxycarbonyl)-, methyl ester are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.37; (6)ACD/BCF (pH 7.4): 22.36; (7)ACD/KOC (pH 5.5): 321.9; (8)ACD/KOC (pH 7.4): 321.81; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 73.71 cm3; (14)Molar Volume: 216.8 cm3; (15)Surface Tension: 51.5 dyne/cm; (16)Density: 1.273 g/cm3; (17)Flash Point: 252.6 °C; (18)Enthalpy of Vaporization: 76.14 kJ/mol; (19)Boiling Point: 494.1 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(NC(=O)OC)Cc2c1ccccc1nc2
(2)InChI: InChI=1/C14H16N2O4/c1-19-13(17)12(16-14(18)20-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,1-2H3,(H,16,18)
(3)InChIKey: IYEKFSMKXYQRLC-UHFFFAOYAH