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

• ChemBase ID: 278517
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: C(=O)(C(Cc1cc(Br)ccc1)CCOC)O
• Canonical SMILES: COCCC(C(=O)O)Cc1cccc(c1)Br
• InChI: InChI=1S/C12H15BrO3/c1-16-6-5-10(12(14)15)7-9-3-2-4-11(13)8-9/h2-4,8,10H,5-7H2,1H3,(H,14,15)
• InChIKey: YVHMMTQUCMUJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12152859
• PubChem SID: 164334427
• PubChem CID: 54594906

CALCULATED PROPERTIES

• Acid pKa: 3.6381795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.159805
• LogD (pH = 7.4): -0.3110139
• Log P: 3.0183182
• Molar Refractivity: 65.4448 cm^3
• Polarizability: 25.42476 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.911

Product Information

• Purity: 95%