benzyl N-[1-(4-bromophenyl)cyclopropyl]carbamate

• ChemBase ID: 290440
• Molecular Formular: C17H16BrNO2
• Molecular Mass: 346.21844
• Monoisotopic Mass: 345.03644076
• SMILES: O=C(OCc1ccccc1)NC1(c2ccc(Br)cc2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1ccc(cc1)Br)OCc1ccccc1
• InChI: InChI=1S/C17H16BrNO2/c18-15-8-6-14(7-9-15)17(10-11-17)19-16(20)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
• InChIKey: JEQGBWWBXOGYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
• IUPAC Traditional name: benzyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
• Synonyms: Benzyl (1-(4-bromophenyl)cyclopropyl)carbamate

Database IDs

• CAS Number: 1187386-06-6
• PubChem SID: 180675971
• PubChem CID: 46739608

CALCULATED PROPERTIES

• Acid pKa: 13.140627
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.419711
• LogD (pH = 7.4): 4.41971
• Log P: 4.419711
• Molar Refractivity: 84.935 cm^3
• Polarizability: 33.018356 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%