5-(aminomethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 284740
• Molecular Formular: C6H8ClNO3
• Molecular Mass: 177.58562
• Monoisotopic Mass: 177.0192708
• SMILES: c1(oc(cc1)CN)C(=O)O.Cl
• Canonical SMILES: NCc1ccc(o1)C(=O)O.Cl
• InChI: InChI=1S/C6H7NO3.ClH/c7-3-4-1-2-5(10-4)6(8)9;/h1-2H,3,7H2,(H,8,9);1H
• InChIKey: VZBDETJVJSTWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-(aminomethyl)furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20731136
• PubChem SID: 180670271
• PubChem CID: 56807544

CALCULATED PROPERTIES

• Acid pKa: 2.953647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5269709
• LogD (pH = 7.4): -2.5980692
• Log P: -2.5284503
• Molar Refractivity: 34.056 cm^3
• Polarizability: 12.981204 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): -2.257

Product Information

• Purity: 95%