methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate

• ChemBase ID: 256008
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(oc(c1)CN)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(oc1C)CN
• InChI: InChI=1S/C8H11NO3/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3H,4,9H2,1-2H3
• InChIKey: WZLNLXYHVWNQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate
• IUPAC Traditional name: methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate
• Synonyms: methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate

Database IDs

• MDL Number: MFCD12912737
• PubChem SID: 164311918
• PubChem CID: 25312740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.028092
• LogD (pH = 7.4): -0.3340671
• Log P: 0.36229917
• Molar Refractivity: 44.0973 cm^3
• Polarizability: 16.79236 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%