3-bromo-5-methyladamantane-1-carboxylic acid

• ChemBase ID: 73542
• Molecular Formular: C12H17BrO2
• Molecular Mass: 273.16618
• Monoisotopic Mass: 272.04119178
• SMILES: OC(=O)C12CC3(CC(C1)CC(C2)(C3)C)Br
• Canonical SMILES: OC(=O)C12CC3CC(C1)(C)CC(C2)(C3)Br
• InChI: InChI=1S/C12H17BrO2/c1-10-2-8-3-11(5-10,9(14)15)7-12(13,4-8)6-10/h8H,2-7H2,1H3,(H,14,15)
• InChIKey: AQYMJKFAOHCXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyladamantane-1-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-methyladamantane-1-carboxylic acid
• Synonyms: 3-Bromo-5-methyladamantane-1-carboxylic acid

Database IDs

• CAS Number: 14670-95-2
• MDL Number: MFCD00218941
• PubChem SID: 162038461
• PubChem CID: 286127

CALCULATED PROPERTIES

• Acid pKa: 3.8129117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2149775
• LogD (pH = 7.4): -0.35170203
• Log P: 2.9047034
• Molar Refractivity: 60.58 cm^3
• Polarizability: 23.93939 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant