5-(1H-imidazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 16781
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1(Cn2ccnc2)oc(cc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1cncc1.Cl
• InChI: InChI=1S/C9H8N2O3.ClH/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11;/h1-4,6H,5H2,(H,12,13);1H
• InChIKey: USYZZKNHUPKMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-(1H-imidazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride; 5-Imidazol-1-ylmethyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06803264; MFCD11655674
• PubChem SID: 160980088
• PubChem CID: 45782717

CALCULATED PROPERTIES

• Acid pKa: 3.144839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40142342
• LogD (pH = 7.4): -1.1240852
• Log P: -0.38201448
• Molar Refractivity: 48.0467 cm^3
• Polarizability: 17.799322 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.424

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%