tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate

• ChemBase ID: 290245
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: O=C(OC(C)(C)C)NC1(c2ccc(Br)cc2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO2/c1-13(2,3)18-12(17)16-14(8-9-14)10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: ZJEMFURAGDYBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
• Synonyms: tert-Butyl (1-(4-bromophenyl)cyclopropyl)carbamate

Database IDs

• CAS Number: 360773-84-8
• PubChem SID: 180675776
• PubChem CID: 53216208

CALCULATED PROPERTIES

• Acid pKa: 13.195982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7491975
• LogD (pH = 7.4): 3.749197
• Log P: 3.7491975
• Molar Refractivity: 74.128 cm^3
• Polarizability: 29.004564 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%