1-(4-bromophenyl)cyclobutan-1-amine hydrochloride

• ChemBase ID: 261186
• Molecular Formular: C10H13BrClN
• Molecular Mass: 262.57392
• Monoisotopic Mass: 260.9919891
• SMILES: C1(c2ccc(cc2)Br)(N)CCC1.Cl
• Canonical SMILES: NC1(CCC1)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C10H12BrN.ClH/c11-9-4-2-8(3-5-9)10(12)6-1-7-10;/h2-5H,1,6-7,12H2;1H
• InChIKey: MBVNGJIDWFRMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-bromophenyl)cyclobutan-1-amine hydrochloride
• Synonyms: 1-(4-bromophenyl)cyclobutan-1-amine hydrochloride; 1-(4-Bromophenyl)cyclobutanamine hydrochloride

Database IDs

• CAS Number: 1193389-40-0
• MDL Number: MFCD09864775
• PubChem SID: 164317096
• PubChem CID: 45480509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30730957
• LogD (pH = 7.4): 0.4105861
• Log P: 2.7016687
• Molar Refractivity: 53.856 cm^3
• Polarizability: 21.193151 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%; 95+%