(3-methylfuran-2-yl)methanamine

• ChemBase ID: 77751
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: o1ccc(c1CN)C
• Canonical SMILES: NCc1occc1C
• InChI: InChI=1S/C6H9NO/c1-5-2-3-8-6(5)4-7/h2-3H,4,7H2,1H3
• InChIKey: CTGIVQJZUKJDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylfuran-2-yl)methanamine
• IUPAC Traditional name: (3-methylfuran-2-yl)methanamine
• Synonyms: (3-Methylfur-2-yl)methylamine; 3-Methylfurfurylamine; 2-(Aminomethyl)-3-methylfuran; (3-methyl-2-furyl)methylamine

Database IDs

• CAS Number: 388072-09-1
• MDL Number: MFCD09811371
• PubChem SID: 162042620
• PubChem CID: 18187367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.787365
• LogD (pH = 7.4): -0.099005535
• Log P: 0.6726823
• Molar Refractivity: 31.9635 cm^3
• Polarizability: 12.317284 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Corrosive/Harmful

Product Information

• Purity: 97%