2-bromo-4-methylpentanoic acid

• ChemBase ID: 288804
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: CC(C)CC(Br)C(=O)O
• Canonical SMILES: BrC(C(=O)O)CC(C)C
• InChI: InChI=1S/C6H11BrO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)
• InChIKey: NNFDHJQLIFECSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylpentanoic acid
• IUPAC Traditional name: 2-bromo-4-methylpentanoic acid
• Synonyms: 2-Bromo-4-methylpentanoic acid

Database IDs

• CAS Number: 42990-24-9
• PubChem SID: 180674335
• PubChem CID: 142681

CALCULATED PROPERTIES

• Acid pKa: 3.4337268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.267079
• LogD (pH = 7.4): -1.0717728
• Log P: 2.3223677
• Molar Refractivity: 38.5479 cm^3
• Polarizability: 15.203983 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%