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152146-59-3

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Basic Information
CAS No.: 152146-59-3
Name: 4-(2-BUTYL-5-FORMYLIMIDAZOL-1-YLMETHYL)BENZOIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 152146-59-3 (4-(2-BUTYL-5-FORMYLIMIDAZOL-1-YLMETHYL)BENZOIC ACID)
Formula: C16H18N2O3
Molecular Weight: 286.33
Synonyms: 4-(2-BUTYL-5-FORMYLIMIDAZOL-1-YLMETHYL)BENZOIC ACID;4-[(2-Butyl-5-forMyl-1H-iMidazol-1-yl)Methyl]benzoic Acid;4-[(2-n-Butyl-5-forMyl-1H-iMidazol-1-yl)Methyl]benzoic Acid;Eprosartan Related CoMpound 2
Density: 1.195 g/cm3
Melting Point: 147-148 °C
Boiling Point: 505.272 °C at 760 mmHg
Flash Point: 259.379 °C
PSA: 72.19000
LogP: 2.78470
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Specification

4-[(2-n-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic acid, with the CAS registry number 152146-59-3, is also named as Benzoic acid, 4-[(2-butyl-5-formyl-1H-imidazol-1-yl)methyl]-. It belongs to the product categories of Heterocycles; Impurities; Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C16H18N2O3 and molecular weight is 286.33. What's more, its systematic name is 4-[(2-n-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic acid.

Physical properties of 4-[(2-n-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic acid are: (1)ACD/LogP: 3.279; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 0.42; (5)ACD/BCF (pH 5.5): 8.71; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 69.00; (8)ACD/KOC (pH 7.4): 1.99; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 72.19 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 80.567 cm3; (15)Molar Volume: 239.654 cm3; (16)Polarizability: 31.939×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.195 g/cm3; (19)Flash Point: 259.379 °C; (20)Enthalpy of Vaporization: 81.597 kJ/mol; (21)Boiling Point: 505.272 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)Cn2c(cnc2CCCC)C=O
(2)Std. InChI: InChI=1S/C16H18N2O3/c1-2-3-4-15-17-9-14(11-19)18(15)10-12-5-7-13(8-6-12)16(20)21/h5-9,11H,2-4,10H2,1H3,(H,20,21)
(3)Std. InChIKey: QLMGJDCOKQGJKF-UHFFFAOYSA-N