3-(2-bromoethyl)adamantane-1-carboxylic acid

• ChemBase ID: 80314
• Molecular Formular: C13H19BrO2
• Molecular Mass: 287.19276
• Monoisotopic Mass: 286.05684185
• SMILES: O=C(C12CC3(CCBr)CC(C1)CC(C2)C3)O
• Canonical SMILES: BrCCC12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H19BrO2/c14-2-1-12-4-9-3-10(5-12)7-13(6-9,8-12)11(15)16/h9-10H,1-8H2,(H,15,16)
• InChIKey: ZRVHQPVFIIJIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(2-bromoethyl)adamantane-1-carboxylic acid
• Synonyms: 3-(2-bromoethyl)-1-adamantanecarboxylic acid

Database IDs

• MDL Number: MFCD01790028
• PubChem SID: 162067434
• PubChem CID: 2776006

CALCULATED PROPERTIES

• Acid pKa: 3.9741175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6934541
• LogD (pH = 7.4): 0.054073703
• Log P: 3.2278006
• Molar Refractivity: 65.4276 cm^3
• Polarizability: 25.748985 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true