2-(3-bromoadamantan-1-yl)acetic acid

• ChemBase ID: 113116
• Molecular Formular: C12H17BrO2
• Molecular Mass: 273.16618
• Monoisotopic Mass: 272.04119178
• SMILES: C12(CC3(CC(C2)CC(C3)C1)Br)CC(=O)O
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)Br
• InChI: InChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)
• InChIKey: HFGLWCBEPPFDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromoadamantan-1-yl)acetic acid
• IUPAC Traditional name: (3-bromoadamantan-1-yl)acetic acid
• Synonyms: (3-Bromo-adamantan-1-yl)-acetic acid

Database IDs

• CAS Number: 17768-34-2
• MDL Number: MFCD00154387
• PubChem SID: 162097600
• PubChem CID: 2728837

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9670972
• LogD (pH = 7.4): -0.6568708
• Log P: 2.5372906
• Molar Refractivity: 60.6541 cm^3
• Polarizability: 23.939379 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9368546
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Partition Coefficient: 3.173
• Hydrophobicity(logP): 3.057

Product Information

• Purity: 95%; 95+%