5-(aminomethyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 14792
• Molecular Formular: C6H8ClNO3
• Molecular Mass: 177.58562
• Monoisotopic Mass: 177.0192708
• SMILES: c1(cc(oc1)CN)C(=O)O.Cl
• Canonical SMILES: NCc1occ(c1)C(=O)O.Cl
• InChI: InChI=1S/C6H7NO3.ClH/c7-2-5-1-4(3-10-5)6(8)9;/h1,3H,2,7H2,(H,8,9);1H
• InChIKey: XKTGUJUIUBHPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)furan-3-carboxylic acid hydrochloride
• Synonyms: 5-Aminomethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06799746
• PubChem SID: 160978099
• PubChem CID: 17352633

CALCULATED PROPERTIES

• Acid pKa: 4.21129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.450519
• LogD (pH = 7.4): -2.5167983
• Log P: -2.4408157
• Molar Refractivity: 34.1785 cm^3
• Polarizability: 12.978317 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false