2-(adamantan-1-yl)-2-bromoacetic acid

• ChemBase ID: 232032
• Molecular Formular: C12H17BrO2
• Molecular Mass: 273.16618
• Monoisotopic Mass: 272.04119178
• SMILES: C12(C(C(=O)O)Br)CC3CC(C1)CC(C2)C3
• Canonical SMILES: BrC(C12CC3CC(C2)CC(C1)C3)C(=O)O
• InChI: InChI=1S/C12H17BrO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2,(H,14,15)
• InChIKey: GQBVPWDPTCICNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-2-bromoacetic acid
• IUPAC Traditional name: adamantan-1-yl(bromo)acetic acid
• Synonyms: Adamantan-1-yl-bromo-acetic acid

Database IDs

• MDL Number: MFCD00154384
• PubChem SID: 164287942
• PubChem CID: 2769715

CALCULATED PROPERTIES

• Acid pKa: 3.5338311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1782123
• LogD (pH = 7.4): -0.22766413
• Log P: 3.1373394
• Molar Refractivity: 60.3102 cm^3
• Polarizability: 23.943083 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.337

Product Information

• Purity: 95%