-
Name
2H-Tetrazole-2-carboxaMide, 5-([1,1'-biphenyl]-4-ylMethyl)-N,N-diMethyl-
- EINECS
- CAS No. 1010096-65-7
- Article Data3
- CAS DataBase
- Density 1.22 g/cm3
- Solubility
- Melting Point
- Formula C17H17N5O
- Boiling Point 506.103 °C at 760 mmHg
- Molecular Weight 307.355
- Flash Point 259.882 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2H-Tetrazole-2-carboxamide, 5-([1,1'-biphenyl]-4-ylmethyl)-N,N-dimethyl-;
- PSA 63.91000
- LogP 2.46060
N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-2-carboxamide Specification
N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-2-carboxamide is an organic compound with the formula C17H17N5O, and its systematic name is the same with the product name. With the CAS registry number 1010096-65-7, it is also named as 2H-Tetrazole-2-carboxamide, 5-([1,1'-biphenyl]-4-ylmethyl)-N,N-dimethyl-. In addition, the molecular weight is 307.35.
Physical properties of N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-2-carboxamide are: (1)ACD/LogP: 2.446; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 42.53; (6)ACD/BCF (pH 7.4): 42.53; (7)ACD/KOC (pH 5.5): 509.80; (8)ACD/KOC (pH 7.4): 509.80; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.91 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 90.802 cm3; (15)Molar Volume: 251.987 cm3; (16)Polarizability: 35.997×10-24cm3; (17)Surface Tension: 48.36 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 259.882 °C; (20)Enthalpy of Vaporization: 77.592 kJ/mol; (21)Boiling Point: 506.103 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CN(C)C(=O)n1nc(nn1)Cc2ccc(cc2)c3ccccc3
(2)Std. InChI: InChI=1S/C17H17N5O/c1-21(2)17(23)22-19-16(18-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
(3)Std. InChIKey: VBVLSXPOMAONNK-UHFFFAOYSA-N
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