furan-3-ylmethanamine

• ChemBase ID: 80500
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: o1cc(cc1)CN
• Canonical SMILES: NCc1cocc1
• InChI: InChI=1S/C5H7NO/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2
• InChIKey: XNABHFLZYMCJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-ylmethanamine
• IUPAC Traditional name: furan-3-ylmethanamine
• Synonyms: 3-furylmethylamine; (Fur-3-yl)methylamine; 3-(Aminomethyl)furan; furan-3-ylmethanamine

Database IDs

• CAS Number: 4543-47-9
• MDL Number: MFCD02681983
• PubChem SID: 162067620
• PubChem CID: 2776197

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.637548
• LogD (pH = 7.4): -1.2578071
• Log P: 0.23925978
• Molar Refractivity: 27.0448 cm^3
• Polarizability: 10.553808 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 52-54°C/15mm
• Hydrophobicity(logP): 0.27

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%