methyl 5-(aminomethyl)furan-2-carboxylate

• ChemBase ID: 91331
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: o1c(ccc1C(=O)OC)CN
• Canonical SMILES: COC(=O)c1ccc(o1)CN
• InChI: InChI=1S/C7H9NO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4,8H2,1H3
• InChIKey: HXZRHZUUJMJRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(aminomethyl)furan-2-carboxylate
• Synonyms: Methyl 5-(aminomethyl)-2-furoate; methyl 5-(aminomethyl)furan-2-carboxylate

Database IDs

• MDL Number: MFCD06803201
• PubChem SID: 162078035
• PubChem CID: 15923336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2648127
• LogD (pH = 7.4): -0.5705051
• Log P: 0.08273898
• Molar Refractivity: 38.8251 cm^3
• Polarizability: 15.039512 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%