3-(adamantan-1-yl)-2-bromopropanoic acid

• ChemBase ID: 80318
• Molecular Formular: C13H19BrO2
• Molecular Mass: 287.19276
• Monoisotopic Mass: 286.05684185
• SMILES: O=C(C(CC12CC3CC(C1)CC(C2)C3)Br)O
• Canonical SMILES: BrC(C(=O)O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H19BrO2/c14-11(12(15)16)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,15,16)
• InChIKey: PUAGRYZIDKBMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-2-bromopropanoic acid
• IUPAC Traditional name: 3-(adamantan-1-yl)-2-bromopropanoic acid
• Synonyms: 3-(1-adamantyl)-2-bromopropanoic acid

Database IDs

• MDL Number: MFCD01790056
• PubChem SID: 162067438
• PubChem CID: 2776009

CALCULATED PROPERTIES

• Acid pKa: 3.6260936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5558211
• LogD (pH = 7.4): 0.09224561
• Log P: 3.4260004
• Molar Refractivity: 65.0652 cm^3
• Polarizability: 25.755926 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true