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| CAS No.: | 5860-70-8 |
|---|---|
| Name: | 2-(AMINOCARBONYL)NICOTINIC ACID |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C7H6N2O3 |
| Molecular Weight: | 166.136 |
| Synonyms: | Quinolin-2-amic acid;NSC 88139;Nicotinicacid, 2-carbamoyl- (8CI);2-Carbamoyl-3-pyridinecarboxylic acid;2-Carbamoyl-b-picolinic acid;2-Carbamoylnicotinicacid; |
| Density: | 1.458 g/cm3 |
| Melting Point: | 175 °C |
| Boiling Point: | 440.6 °C at 760 mmHg |
| Flash Point: | 220.3 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 93.28000 |
| LogP: | 0.57900 |
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Specification
The 3-Pyridinecarboxylicacid, 2-(aminocarbonyl)-, with the CAS registry number of 5860-70-8, is also known as Quinolin-2-amic acid. This chemical's molecular formula is C7H6N2O3 and molecular weight is 166.13. What's more, its IUPAC name is 2-Carbamoylpyridine-3-carboxylic acid.
Physical properties about 3-Pyridinecarboxylicacid, 2-(aminocarbonyl)- are: (1)ACD/LogP: -1.13; (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: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 59.5 Å2; (11)Index of Refraction: 1.623; (12)Molar Refractivity: 40.2 cm3; (13)Molar Volume: 113.8 cm3; (14)Surface Tension: 77.5 dyne/cm; (15)Density: 1.458 g/cm3; (16)Flash Point: 220.3 °C; (17)Enthalpy of Vaporization: 73.54 kJ/mol; (18)Boiling Point: 440.6 °C at 760 mmHg; (19)Vapour Pressure: 1.54E-08 mmHg at 25 °C.
Preparation: this chemical is prepared by Pyridine-2, 3-dicarboxylic acid anhydride. The reaction needs reagent liquid Ammonia. The yield is about 70 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 2-Cyano-nicotinic acid methyl ester. This reaction needs reagent Ethyl chloroformate, triethylamine. The yield is about 76 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ncccc1C(=O)O)N
(2) InChI: InChI=1/C7H6N2O3/c8-6(10)5-4(7(11)12)2-1-3-9-5/h1-3H,(H2,8,10)(H,11,12)
(3) InChIKey: DIABIDLZBNRSPR-UHFFFAOYAT