3-(1H-pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 267995
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(c(oc2c1cccc2)C(=O)O)Cn1nccc1
• Canonical SMILES: OC(=O)c1oc2c(c1Cn1cccn1)cccc2
• InChI: InChI=1S/C13H10N2O3/c16-13(17)12-10(8-15-7-3-6-14-15)9-4-1-2-5-11(9)18-12/h1-7H,8H2,(H,16,17)
• InChIKey: OVDDTXIRGQDFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11541592
• PubChem SID: 164323905
• PubChem CID: 28943241

CALCULATED PROPERTIES

• Acid pKa: 2.9389143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.699184
• LogD (pH = 7.4): -1.6239592
• Log P: 1.5315917
• Molar Refractivity: 75.5488 cm^3
• Polarizability: 25.208174 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%