Name: 4-[4-(3-Pyridyl)imidazol-1-yl]butylamine
SKU: 173838-63-6

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Basic Information

Molecular Structure:
CAS No.:	173838-63-6
Name:	4-[4-(3-Pyridyl)imidazol-1-yl]butylamine

Formula:	C₁₂H₁₆N₄
Molecular Weight:	216.286
Synonyms:	4-[4-(Pyridin-3-yl)-1H-imidazol-1-yl]butylamine;[4-[4-(Pyridin-3-yl)imidazol-1-yl]butyl]amine;
Density:	1.164 g/cm³
Boiling Point:	455.957 °C at 760 mmHg
Flash Point:	229.555 °C
PSA:	56.73000
LogP:	2.38430

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Specification

The systematic name of 4-[4-(3-Pyridyl)imidazol-1-yl]butylamine is 4-(4-pyridin-3-yl-1H-imidazol-1-yl)butan-1-amine. With the CAS registry number 173838-63-6, it is also named as 1H-Imidazole-1-butanamine,4-(3-pyridinyl)-. The product's molecular formula is C₁₂H₁₆N₄ and its molecular weight is 216.28.

The other characteristics of 4-[4-(3-Pyridyl)imidazol-1-yl]butylamine can be summarized as: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (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: 4; (10)H bond donors: 2; (11)Freely Rotating Bonds: 6; (12)Polar Surface Area: 56.73 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 64.729 cm³; (15)Molar Volume: 185.768 cm³; (16)Polarizability: 25.66×10^-24cm³; (17)Surface Tension: 47.964 dyne/cm; (18)Density: 1.164 g/cm³; (19)Flash Point: 229.555 °C; (20)Enthalpy of Vaporization: 71.581 kJ/mol; (21)Boiling Point: 455.957 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:n2cccc(c1ncn(c1)CCCCN)c2
(2)InChI:InChI=1/C12H16N4/c13-5-1-2-7-16-9-12(15-10-16)11-4-3-6-14-8-11/h3-4,6,8-10H,1-2,5,7,13H2
(3)InChIKey:PZFFSGZBQUSNGT-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C12H16N4/c13-5-1-2-7-16-9-12(15-10-16)11-4-3-6-14-8-11/h3-4,6,8-10H,1-2,5,7,13H2
(5)Std. InChIKey:PZFFSGZBQUSNGT-UHFFFAOYSA-N