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

• ChemBase ID: 113861
• Molecular Formular: C12H16Br2O2
• Molecular Mass: 352.06224
• Monoisotopic Mass: 349.95170375
• SMILES: C12(C(C(=O)O)Br)CC3(CC(C1)CC(C2)C3)Br
• Canonical SMILES: OC(=O)C(C12CC3CC(C1)CC(C2)(C3)Br)Br
• InChI: InChI=1S/C12H16Br2O2/c13-9(10(15)16)11-2-7-1-8(3-11)5-12(14,4-7)6-11/h7-9H,1-6H2,(H,15,16)
• InChIKey: PKGVWUJFDWNKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00185800
• PubChem SID: 162106958
• PubChem CID: 3789201

CALCULATED PROPERTIES

• Acid pKa: 2.9814053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.882726
• LogD (pH = 7.4): -0.11453872
• Log P: 3.362219
• Molar Refractivity: 68.0268 cm^3
• Polarizability: 26.91107 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.966
• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%; 95+%