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Calcium (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

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Calcium (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

EINECS 260-001-9
CAS No. 56116-62-2 Density N/A
PSA 142.38000 LogP 7.12160
Solubility N/A Melting Point N/A
Formula C36H28CaCl2N4O6 Boiling Point 643.7 °C at 760 mmHg
Molecular Weight 723.61 Flash Point 343.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 56116-62-2 (4-CHLOROBENZOYL-L-TRYPTOPHAN CALCIUM SALT) Hazard Symbols N/A

Calcium bis(N-(4-chlorobenzoyl)-L-tryptophanate);4-Chlorobenzoyl-L-tryptophan calcium salt;Calcium bis[(2S)-2-{[(4-chlorophenyl)carbonyl]amino}-3-(1H-indol-3-yl)propanoate];


Calcium (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate Specification

The Calcium (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate, with the CAS registry number 56116-62-2, is also known as Calcium bis(N-(4-chlorobenzoyl)-L-tryptophanate). Its EINECS number is 260-001-9. It belongs to the product categories of Ca (Calcium) Compounds; Classes of Metal Compounds; Indoles; Tryptophans; Typical Metal Compounds. This chemical's molecular formula is C36H28CaCl2N4O6 and molecular weight is 723.61. What's more, its systematic name is Calcium bis[(2S)-2-{[(4-chlorophenyl)carbonyl]amino}-3-(1H-indol-3-yl)propanoate].

Physical properties of Calcium (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate are: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): -0.47; (5)ACD/BCF (pH 5.5): 1.33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.89; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 62.54 Å2; (13)Flash Point: 343.1 °C; (14)Enthalpy of Vaporization: 99.82 kJ/mol; (15)Boiling Point: 643.7 °C at 760 mmHg; (16)Vapour Pressure: 1.88E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].Clc1ccc(cc1)C(=O)N[C@H](C([O-])=O)Cc3c2ccccc2nc3.Clc1ccc(cc1)C(=O)N[C@H](C([O-])=O)Cc3c2ccccc2nc3
(2)InChI: InChI=1S/2C18H15ClN2O3.Ca/c2*19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15;/h2*1-8,10,16,20H,9H2,(H,21,22)(H,23,24);/q;;+2/p-2/t2*16-;/m00./s1

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