2-[(3-bromophenyl)methyl]-4-methylpentanoic acid

• ChemBase ID: 235019
• Molecular Formular: C13H17BrO2
• Molecular Mass: 285.17688
• Monoisotopic Mass: 284.04119178
• SMILES: C(=O)(C(Cc1cc(Br)ccc1)CC(C)C)O
• Canonical SMILES: CC(CC(C(=O)O)Cc1cccc(c1)Br)C
• InChI: InChI=1S/C13H17BrO2/c1-9(2)6-11(13(15)16)7-10-4-3-5-12(14)8-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,15,16)
• InChIKey: ITEGDFSRLXAEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid
• Synonyms: 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD12152857
• PubChem SID: 164290929
• PubChem CID: 60794349

CALCULATED PROPERTIES

• Acid pKa: 3.8341606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8742487
• LogD (pH = 7.4): 1.2970972
• Log P: 4.543458
• Molar Refractivity: 67.9145 cm^3
• Polarizability: 26.490646 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 4.532

Product Information

• Purity: 95%