methyl 2-(aminomethyl)furan-3-carboxylate

• ChemBase ID: 86399
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: o1c(c(C(=O)OC)cc1)CN
• Canonical SMILES: COC(=O)c1ccoc1CN
• InChI: InChI=1S/C7H9NO3/c1-10-7(9)5-2-3-11-6(5)4-8/h2-3H,4,8H2,1H3
• InChIKey: VVDCGFAGWLPKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)furan-3-carboxylate
• IUPAC Traditional name: methyl 2-(aminomethyl)furan-3-carboxylate
• Synonyms: methyl 2-(aminomethyl)-3-furoate

Database IDs

• CAS Number: 306936-50-5
• MDL Number: MFCD02677689
• PubChem SID: 162073515
• PubChem CID: 4608231

CALCULATED PROPERTIES

• Log P: 0.16273786
• Molar Refractivity: 38.9476 cm^3
• Polarizability: 15.036782 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0286665
• LogD (pH = 7.4): -0.35095826

PROPERTIES

Safety Information

• Storage Warning: Irritant