tert-butyl N-(furan-3-yl)carbamate

• ChemBase ID: 67855
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C(=O)(Nc1cocc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cocc1
• InChI: InChI=1S/C9H13NO3/c1-9(2,3)13-8(11)10-7-4-5-12-6-7/h4-6H,1-3H3,(H,10,11)
• InChIKey: SBFLPNJYWRKWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(furan-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(furan-3-yl)carbamate
• Synonyms: tert-Butyl furan-3-ylcarbamate; tert-butyl N-(furan-3-yl)carbamate

Database IDs

• CAS Number: 56267-48-2
• MDL Number: MFCD09839085
• PubChem SID: 162033590
• PubChem CID: 12207186

CALCULATED PROPERTIES

• Acid pKa: 12.046986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0244524
• LogD (pH = 7.4): 2.0244431
• Log P: 2.0244524
• Molar Refractivity: 48.8636 cm^3
• Polarizability: 18.33285 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.024

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%