(2,5-dimethylfuran-3-yl)methanamine hydrochloride

• ChemBase ID: 274815
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: c1(c(oc(c1)C)C)CN.Cl
• Canonical SMILES: NCc1cc(oc1C)C.Cl
• InChI: InChI=1S/C7H11NO.ClH/c1-5-3-7(4-8)6(2)9-5;/h3H,4,8H2,1-2H3;1H
• InChIKey: GIWAAZTWCWKTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylfuran-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (2,5-dimethylfuran-3-yl)methanamine hydrochloride
• Synonyms: (2,5-dimethylfuran-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD18838990
• PubChem SID: 164330725
• PubChem CID: 54593383

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2649071
• LogD (pH = 7.4): -0.9476933
• Log P: 0.63838243
• Molar Refractivity: 37.3442 cm^3
• Polarizability: 14.0838375 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%