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93404-95-6

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Basic Information
CAS No.: 93404-95-6
Name: H-GLY-GLY-HIS-OH H2O
Molecular Structure:
Molecular Structure of 93404-95-6 (H-GLY-GLY-HIS-OH H2O)
Formula: C10H15N5O4
Molecular Weight: 269.2572
Synonyms: Diglycyl-histidine;2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(3H-imidazol-4-yl)propanoic acid;Gly-gly-his;7451-76-5;Glycyl glycyl histidine;H-Gly-Gly-His-OH;glycylglycylhistidine;2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;
Density: 1.44 g/cm3
Boiling Point: 813.8 °C at 760 mmHg
Flash Point: 446 °C
PSA: 159.43000
LogP: -0.98570
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Specification

The Glycylglycyl-L-histidine, with the CAS registry number 93404-95-6, has the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid. It is also called glycylglycylhistidine. And the molecular formula of the chemical is C10H15N5O4.

The characteristics of Glycylglycyl-L-histidine are as followings: (1)ACD/LogP: -2.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.68; (4)ACD/LogD (pH 7.4): -5.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 87.98 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 63.79 cm3; (15)Molar Volume: 186.8 cm3; (16)Polarizability: 25.29×10-24cm3; (17)Surface Tension: 75.4 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 446 °C; (20)Enthalpy of Vaporization: 124.03 kJ/mol; (21)Boiling Point: 813.8 °C at 760 mmHg; (22)Vapour Pressure: 5.33E-28 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NCC(=O)NC(C(=O)O)Cc1cncn1)CN
(2)InChI: InChI=1/C10H15N5O4/c11-2-8(16)13-4-9(17)15-7(10(18)19)1-6-3-12-5-14-6/h3,5,7H,1-2,4,11H2,(H,12,14)(H,13,16)(H,15,17)(H,18,19)
(3)InChIKey: PDAWDNVHMUKWJR-UHFFFAOYAX