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CAS No.: | 19225-96-8 |
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Name: | isohistamine |
Molecular Structure: | |
Formula: | C5H9N3 |
Molecular Weight: | 111.147 |
Synonyms: | Imidazole,2-(2-aminoethyl)- (7CI,8CI);2-(1H-Imidazol-2-yl)ethanamine;2-(2-Aminoethyl)imidazole;Isohistamine; |
Density: | 1.14 g/cm3 |
Boiling Point: | 341.9 °C at 760 mmHg |
Flash Point: | 187.3 °C |
PSA: | 54.70000 |
LogP: | 0.61120 |
The IUPAC name of Isohistamine is 2-(1H-imidazol-2-yl)ethanamine. With the CAS registry number 19225-96-8, it is also named as 2-(2-Aminoethyl)imidazole. In addition, its molecular formula is C5H9N3 and molecular weight is 111.14506.
The other characteristics of Isohistamine can be summarized as: (1)ACD/LogP: -0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.65; (4)ACD/LogD (pH 7.4): -2.94; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 31.86 cm3; (15)Molar Volume: 97.4 cm3; (16)Polarizability: 12.63×10-24cm3; (17)Surface Tension: 56 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 187.3 °C; (20)Enthalpy of Vaporization: 58.56 kJ/mol; (21)Boiling Point: 341.9 °C at 760 mmHg; (22)Vapour Pressure: 7.81E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: n1ccnc1CCN
(2)InChI: InChI=1/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)
(3)InChIKey: DEURIUYJZZLADZ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)
(5)Std. InChIKey: DEURIUYJZZLADZ-UHFFFAOYSA-N