tert-butyl N-(furan-2-yl)carbamate

• ChemBase ID: 80456
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: N(c1ccco1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccco1
• InChI: InChI=1S/C9H13NO3/c1-9(2,3)13-8(11)10-7-5-4-6-12-7/h4-6H,1-3H3,(H,10,11)
• InChIKey: QUPYDDORIVFDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(furan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(furan-2-yl)carbamate
• Synonyms: tert-Butyl N-(2-furyl)carbamate

Database IDs

• CAS Number: 56267-47-1
• MDL Number: MFCD02682023
• PubChem SID: 162067576
• PubChem CID: 317628

CALCULATED PROPERTIES

• Acid pKa: 10.887126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1137419
• LogD (pH = 7.4): 2.113609
• Log P: 2.1137435
• Molar Refractivity: 48.1169 cm^3
• Polarizability: 18.335842 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%