tert-butyl N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate

• ChemBase ID: 71440
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1C(=O)C(NC(=O)OC(C)(C)C)CCc2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCc2c(NC1=O)cccc2
• InChI: InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-12-9-8-10-6-4-5-7-11(10)16-13(12)18/h4-7,12H,8-9H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: KMQMLZIXVMSMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
• Synonyms: tert-Butyl N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate

Database IDs

• CAS Number: 86499-69-6
• MDL Number: MFCD19441845
• PubChem SID: 162037030
• PubChem CID: 13243501

CALCULATED PROPERTIES

• Acid pKa: 12.953443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4753373
• LogD (pH = 7.4): 2.475336
• Log P: 2.4753373
• Molar Refractivity: 76.8096 cm^3
• Polarizability: 29.2809 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%