3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 14204
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(c2ccco2)cc([nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C8H6N2O3/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: GKPSFQIKCROJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid; 5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-2H-pyrazole-3-carboxylic acid; 5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(2-Furyl)-1H-pyrazole-3-carboxylic acid; 3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid; 5-(2-furyl)-1H-pyrazole-3-carboxylic acid; 5-Furan-2-yl-2H-pyrazole-3-carboxylic acid; 5-(Fur-2-yl)-1H-pyrazole-3-carboxylic acid 97%; 3-(2-Furyl)-1H-pyrazole-5-carboxylic acid; 5-(2-呋喃基)-1H-吡唑-3-羧酸

Database IDs

• CAS Number: 890006-97-0; 116153-81-2
• MDL Number: MFCD03030184; MFCD05170057
• PubChem SID: 160977511
• PubChem CID: 654018

CALCULATED PROPERTIES

• Acid pKa: 3.1586318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3677862
• LogD (pH = 7.4): -2.503933
• Log P: 0.9483362
• Molar Refractivity: 44.0342 cm^3
• Polarizability: 17.32972 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C; 216-218°C; 219-221°C
• Partition Coefficient: 0.463
• Hydrophobicity(logP): 2.021

Safety Information

• Storage Warning: Harmful; IRRITANT
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%