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| CAS No.: | 253315-22-9 |
|---|---|
| Name: | 6-(1H-Pyrazol-1-yl)nicotinic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C9H7N3O2 |
| Molecular Weight: | 189.173 |
| Synonyms: | 2-(Pyrazol-1-yl)pyridine-5-carboxylicacid;6-(1H-Pyrazol-1-yl)nicotinic acid;6-(1H-Pyrazol-1-yl)pyridine-3-carboxylicacid;6-Pyrazol-1-ylnicotinic acid;-Pyridinecarboxylic acid, 6-(1H-pyrazol-1-yl)-; |
| Density: | 1.39 g/cm3 |
| Melting Point: | 272-274℃ |
| Boiling Point: | 394.6 °C at 760 mmHg |
| Flash Point: | 192.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 68.01000 |
| LogP: | 0.96550 |
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Specification
The 6-(1H-Pyrazol-1-yl)nicotinic acid, with the cas registry number 253315-22-9, has the systematic name of 6-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid. And the molecular formula of the chemical is C9H7N3O2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.06; (4)ACD/LogD (pH 7.4): -3.05; (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: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 50.69 cm3; (15)Molar Volume: 135.2 cm3; (16)Polarizability: 20.09×10-24cm3; (17)Surface Tension: 60.5 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 192.5 °C; (20)Enthalpy of Vaporization: 67.99 kJ/mol; (21)Boiling Point: 394.6 °C at 760 mmHg; (22)Vapour Pressure: 6.19E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cnc(cc1)n2nccc2
(2)InChI: InChI=1/C9H7N3O2/c13-9(14)7-2-3-8(10-6-7)12-5-1-4-11-12/h1-6H,(H,13,14)
(3)InChIKey: QWFKXYLAKWFQLF-UHFFFAOYAT