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| CAS No.: | 7529-20-6 |
|---|---|
| Name: | 3-Aminoisonicotinic acid |
| Molecular Structure: | |
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|
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| Formula: | C6H6N2O2 |
| Molecular Weight: | 138.12 |
| Synonyms: | 3-Aminopyridine-4-carboxylic acid; |
| EINECS: | 1312995-182-4 |
| Density: | 1.417 g/cm3 |
| Melting Point: | 287-291 °C |
| Boiling Point: | 497.1 °C at 760 mmHg |
| Flash Point: | 254.4 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 76.21000 |
| LogP: | 0.94320 |
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Specification
The IUPAC name of 3-Aminoisonicotinic acid is 3-aminopyridine-4-carboxylic acid. With the CAS registry number 7529-20-6, it is also named as 4-Pyridinecarboxylic acid, 3-amino-. The product's categories are Aromatic Carboxylic Acids; Amides; Anilides; Anhydrides & Salts. In addition, its molecular formula is C6H6N2O2 and molecular weight is 138.12.
The other characteristics of 3-Aminoisonicotinic acid can be summarized as: (1)ACD/LogP: 0.39; (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: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 42.43 Å2; (11)Index of Refraction: 1.649; (12)Molar Refractivity: 35.51 cm3; (13)Molar Volume: 97.4 cm3; (14)Polarizability: 14.07×10-24cm3; (15)Surface Tension: 77.7 dyne/cm; (16)Density: 1.417 g/cm3; (17)Flash Point: 254.4 °C; (18)Melting Point: 287-291 °C; (19)Enthalpy of Vaporization: 80.56 kJ/mol; (20)Boiling Point: 497.1 °C at 760 mmHg; (21)Vapour Pressure: 1.06E-10 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cncc(c1C(=O)O)N
(2)InChI: InChI=1/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
(3)InChIKey: FYEQKMAVRYRMBL-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
(5)Std. InChIKey: FYEQKMAVRYRMBL-UHFFFAOYSA-N