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1H-Imidazole-5-ethanamine,2-amino- (39050-13-0)

Identification
Name:1H-Imidazole-5-ethanamine,2-amino-
Synonyms:1H-Imidazole-4-ethanamine,2-amino- (9CI); 2-Aminohistamine
CAS:39050-13-0
Molecular Formula: C5H10 N4
Molecular Weight: 126.1597
InChI: InChI=1/C5H10N4/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H3,7,8,9)
Molecular Structure: (C5H10N4) 1H-Imidazole-4-ethanamine,2-amino- (9CI); 2-Aminohistamine
Properties
Density:1.264 g/cm3
Refractive index:1.644
Specification:

The 5-(2-Aminoethyl)-1H-imidazol-2-amine is an organic compound with the formula C5H10N4. The IUPAC name of this chemical is 5-(2-aminoethyl)-1H-imidazol-2-amine. With the CAS registry number 39050-13-0, it is also named as 1H-imidazole-4-ethanamine, 2-amino-.

Physical properties about 5-(2-Aminoethyl)-1H-imidazol-2-amine are: (1)# of Rule of 5 Violations: 1 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 80.72 Å2; (10)Index of Refraction: 1.644; (11)Molar Refractivity: 36.098 cm3; (12)Molar Volume: 99.754 cm3; (13)Polarizability: 14.31×10-24cm3; (14)Surface Tension: 73.912 dyne/cm; (15)Density: 1.265 g/cm3; (16)Flash Point: 209.703 °C; (17)Enthalpy of Vaporization: 62.459 kJ/mol; (18)Boiling Point: 376.894 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c([nH]c(n1)N)CCN
(2)InChI: InChI=1/C5H10N4/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H3,7,8,9)
(3)InChIKey: PDWGQCUSLDPUFM-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C5H10N4/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H3,7,8,9)
(5)Std. InChIKey: PDWGQCUSLDPUFM-UHFFFAOYSA-N

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