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Basic Information
CAS No.: 690632-31-6
Name: 5-(1H-Pyrrol-1-yl)nicotinic acid
Molecular Structure:
Molecular Structure of 690632-31-6 (5-(1H-Pyrrol-1-yl)nicotinic acid)
Formula: C10H8N2O2
Molecular Weight: 188.18
Synonyms: 5-Pyrrol-1-yl-nicotinic acid;5-Pyrrolylpyridine-3-carboxylic acid;
Density: 1.28 g/cm3
Boiling Point: 412.7 °C at 760 mmHg
Flash Point: 203.4 °C
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26
PSA: 55.12000
LogP: 1.57050
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Specification

The 5-(1H-Pyrrol-1-yl)nicotinic acid, with the CAS registry number 690632-31-6, is also known as 5-Pyrrol-1-yl-nicotinic acid and 5-Pyrrolylpyridine-3-carboxylic acid. This chemical's molecular formula is C10H8N2O2 and molecular weight is 188.18. What's more, its systematic name is called 5-(1H-Pyrrol-1-yl)pyridine-3-carboxylic acid. It is irritant and may cause inflammation to the skin or other mucous membranes.

Physical properties about 5-(1H-Pyrrol-1-yl)nicotinic acid are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.36; (4)ACD/LogD (pH 7.4): -2.11; (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: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 52.24 cm3; (15)Molar Volume: 146.5 cm3; (16)Polarizability: 20.71×10-24 cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 203.4 °C; (20)Enthalpy of Vaporization: 70.15 kJ/mol; (21)Boiling Point: 412.7 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cncc(c1)n2cccc2
(2) InChI: InChI=1/C10H8N2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h1-7H,(H,13,14)
(3) InChIKey: MBHJQDUXANKYCO-UHFFFAOYAL