methyl N-(3-methylfuran-2-yl)carbamate

• ChemBase ID: 270278
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(NC(=O)OC)c(cco1)C
• Canonical SMILES: COC(=O)Nc1occc1C
• InChI: InChI=1S/C7H9NO3/c1-5-3-4-11-6(5)8-7(9)10-2/h3-4H,1-2H3,(H,8,9)
• InChIKey: LMVFVZLQDVQGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(3-methylfuran-2-yl)carbamate
• IUPAC Traditional name: methyl N-(3-methylfuran-2-yl)carbamate
• Synonyms: methyl N-(3-methylfuran-2-yl)carbamate

Database IDs

• MDL Number: MFCD17480365
• PubChem SID: 164326188
• PubChem CID: 50989161

CALCULATED PROPERTIES

• Acid pKa: 10.983028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5732039
• LogD (pH = 7.4): 1.5730975
• Log P: 1.5732052
• Molar Refractivity: 39.3525 cm^3
• Polarizability: 14.613153 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%