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CAS No.: | 101512-21-4 |
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Name: | 3-Pyridinecarboxamide,5-hydroxy-(9CI) |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C6H6N2O2 |
Molecular Weight: | 138.126 |
Synonyms: | 5-Hydroxynicotinamide;NSC 605536;SR 4364; |
Density: | 1.384 g/cm3 |
Melting Point: | 222-224 °C |
Boiling Point: | 479.3 °C at 760 mmHg |
Flash Point: | 243.7 °C |
PSA: | 76.21000 |
LogP: | 0.58640 |
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The 3-Pyridinecarboxamide,5-hydroxy-, with the CAS registry number 101512-21-4, is also called Pyridinium, 3-(aminocarbonyl)-5-hydroxy-, inner salt. Its molecular formula is C6H6N2O2 and its classification code is Drug / Therapeutic Agent. Additionally, the IUPAC name of this chemical is 5-hydroxypyridine-3-carboxamide.
Other characteristics of the 3-Pyridinecarboxamide,5-hydroxy- can be summarised as followings: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 28.3; (7)ACD/KOC (pH 7.4): 16.17; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 42.43 Å2; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 35.15 cm3; (14)Molar Volume: 99.7 cm3; (15)Polarizability: 13.93×10-24cm3; (16)Surface Tension: 72.1 dyne/cm; (17)Density: 1.384 g/cm3; (18)Flash Point: 243.7 °C; (19)Enthalpy of Vaporization: 77.19 kJ/mol; (20)Boiling Point: 479.3 °C at 760 mmHg; (21)Vapour Pressure: 8.24E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1cncc(O)c1)N
2.InChI: InChI=1/C6H6N2O2/c7-6(10)4-1-5(9)3-8-2-4/h1-3,9H,(H2,7,10)
3.InChIKey: UIJCDEKRKCCYIF-UHFFFAOYAV
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mammal (species unspecified) | LD50 | unreported | 800mg/kg (800mg/kg) | Pharmaceutical Chemistry Journal Vol. 20, Pg. 29, 1986. |