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| CAS No.: | 123771-23-3 |
|---|---|
| Name: | 2-(3-Piperidinyl)-1H-benzimidazole |
| Molecular Structure: | |
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| Formula: | C12H15N3 |
| Molecular Weight: | 201.271 |
| Synonyms: | 2-(Piperidin-3-yl)-1H-benzimidazole; |
| Density: | 1.167g/cm3 |
| Boiling Point: | 441.3 °C at 760 mmHg |
| Flash Point: | 220.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 40.71000 |
| LogP: | 2.35870 |
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Specification
The 2-(3-Piperidinyl)-1H-benzimidazole, with CAS registry number 123771-23-3, has the systematic name of 2-piperidin-3-yl-1H-benzimidazole. Besides this, it is also called 1H-benzimidazole, 2-(3-piperidinyl)-. And the chemical formula of this chemical is C12H15N3. And its molecular weight is 201.27.
Physical properties of 2-(3-Piperidinyl)-1H-benzimidazole: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.68; (4)ACD/LogD (pH 7.4): -0.86; (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: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 61.21 cm3; (15)Molar Volume: 172.3 cm3; (16)Polarizability: 24.26×10-24cm3; (17)Surface Tension: 52.5 dyne/cm; (18)Enthalpy of Vaporization: 69.86 kJ/mol; (19)Vapour Pressure: 5.48E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n2c1ccccc1nc2C3CNCCC3
(2)InChI: InChI=1/C12H15N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)
(3)InChIKey: LQZIJJKVPOTLRE-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C12H15N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)
(5)Std. InChIKey: LQZIJJKVPOTLRE-UHFFFAOYSA-N