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462068-54-8

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Basic Information
CAS No.: 462068-54-8
Name: 3-(2-Isopropyl-imidazol-1-yl)-propionic acid
Molecular Structure:
Molecular Structure of 462068-54-8 (3-(2-Isopropyl-imidazol-1-yl)-propionic acid)
Formula: C9H14N2O2
Molecular Weight: 182.22
Synonyms: 3-[2-(Propan-2-yl)-1H-imidazol-1-yl]propanoic acid;1H-Imidazole-1-propanoic acid, 2-(1-methylethyl)-;
Density: 1.15 g/cm3
Boiling Point: 367.4 °C at 760 mmHg
Flash Point: 176 °C
Hazard Symbols: IrritantXi
Risk Codes: 25
Safety: 45
PSA: 55.12000
LogP: 1.48120
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Specification

The 3-(2-Isopropyl-imidazol-1-yl)-propionic acid with CAS registry number of 462068-54-8 is also known as 1H-Imidazole-1-propanoic acid, 2-(1-methylethyl)-. The systematic name is 3-[2-(Propan-2-yl)-1H-imidazol-1-yl]propanoic acid. In addition, the formula is C9H14N2O2 and the molecular weight is 182.22. As a chemical, it's irritating to human body.

Physical properties about 3-(2-Isopropyl-imidazol-1-yl)-propionic acid are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 44.12Å2; (11)Index of Refraction: 1.546 ; (12)Molar Refractivity: 49.81 cm3; (13)Molar Volume: 157.2 cm3; (14)Polarizability: 19.74×10-24cm3; (15)Surface Tension: 40.7 dyne/cm; (16)Density: 1.15 g/cm3; (17)Flash Point: 176 °C; (18)Enthalpy of Vaporization: 64.77 kJ/mol; (19)Boiling Point: 367.4 °C at 760 mmHg; (20)Vapour Pressure: 4.8E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)CCn1ccnc1C(C)C
2. InChI: InChI=1/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13)
3. InChIKey: CCERZQAOAPQXRS-UHFFFAOYAY
4. Std. InChI: InChI=1S/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13)
5. Std. InChIKey: CCERZQAOAPQXRS-UHFFFAOYSA-N