furan-3-ylmethanamine hydrochloride

• ChemBase ID: 75948
• Molecular Formular: C5H8ClNO
• Molecular Mass: 133.57612
• Monoisotopic Mass: 133.02944156
• SMILES: o1ccc(c1)CN.Cl
• Canonical SMILES: NCc1cocc1.Cl
• InChI: InChI=1S/C5H7NO.ClH/c6-3-5-1-2-7-4-5;/h1-2,4H,3,6H2;1H
• InChIKey: PINLLYKDLREDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-ylmethanamine hydrochloride
• IUPAC Traditional name: furan-3-ylmethanamine hydrochloride
• Synonyms: 1-(3-furyl)methanamine hydrochloride; (Fur-3-yl)methylamine hydrochloride; 3-(Aminomethyl)furan hydrochloride 97%

Database IDs

• CAS Number: 131052-43-2
• MDL Number: MFCD06407993
• PubChem SID: 162040866
• PubChem CID: 2795087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• 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

PROPERTIES

Physical Property

• Melting Point: 167-168°C; 182 - 184°C
• Hydrophobicity(logP): 0.27

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 97%