tert-butyl N-(4-bromonaphthalen-1-yl)carbamate

• ChemBase ID: 87866
• Molecular Formular: C15H16BrNO2
• Molecular Mass: 322.19704
• Monoisotopic Mass: 321.03644076
• SMILES: Brc1ccc(c2ccccc12)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c2c1cccc2)Br
• InChI: InChI=1S/C15H16BrNO2/c1-15(2,3)19-14(18)17-13-9-8-12(16)10-6-4-5-7-11(10)13/h4-9H,1-3H3,(H,17,18)
• InChIKey: HAJAGHHFQDXDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromonaphthalen-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromonaphthalen-1-yl)carbamate
• Synonyms: tert-Butyl 4-bromonaphthalen-1-ylcarbamate; 1-Amino-4-bromonaphthalene, N-BOC protected 98%; TERT-BUTYL 4-BROMONAPHTHALEN-1-YLCARBAMATE

Database IDs

• CAS Number: 168169-11-7
• MDL Number: MFCD08704822
• PubChem SID: 162074906
• PubChem CID: 11602218

CALCULATED PROPERTIES

• Acid pKa: 12.682933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6424365
• LogD (pH = 7.4): 4.642434
• Log P: 4.6424365
• Molar Refractivity: 80.4232 cm^3
• Polarizability: 31.612133 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-133°C

Product Information

• Purity: 98%