3-amino-3-(2-bromophenyl)propan-1-ol

• ChemBase ID: 249051
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(Br)cccc1)C(N)CCO
• Canonical SMILES: OCCC(c1ccccc1Br)N
• InChI: InChI=1S/C9H12BrNO/c10-8-4-2-1-3-7(8)9(11)5-6-12/h1-4,9,12H,5-6,11H2
• InChIKey: AVWNPPJNIPXJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-bromophenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(2-bromophenyl)propan-1-ol
• Synonyms: 3-amino-3-(2-bromophenyl)propan-1-ol

Database IDs

• MDL Number: MFCD06227470
• PubChem SID: 164304961
• PubChem CID: 62389008

CALCULATED PROPERTIES

• Acid pKa: 15.912901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6472011
• LogD (pH = 7.4): -0.46460804
• Log P: 1.2973917
• Molar Refractivity: 52.9821 cm^3
• Polarizability: 20.754538 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.406

Product Information

• Purity: 95%