2-[(1r,3s,5R,7S)-3-hydroxyadamantan-1-yl]acetic acid

• ChemBase ID: 140320
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C1[C@@H]2C[C@@]3(C[C@H]1C[C@](C2)(C3)O)CC(=O)O
• Canonical SMILES: OC(=O)C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O
• InChI: InChI=1S/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)/t8-,9+,11-,12-
• InChIKey: JFMDWSCOQLUOCZ-VSKBNFNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1r,3s,5R,7S)-3-hydroxyadamantan-1-yl]acetic acid
• IUPAC Traditional name: [(1r,3s,5R,7S)-3-hydroxyadamantan-1-yl]acetic acid
• Synonyms: 3-Hydroxy-1-(carboxymethyl)adamantane; 3-Hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid; 3-Hydroxyadamantane-1-acetic acid; 3-羟基三环[3.3.1.13,7]癸烷-1-乙酸; 3-羟基-1-(羧甲基)金刚烷; 3-羟基金刚烷-1-乙酸

Database IDs

• CAS Number: 17768-36-4
• MDL Number: MFCD00167797
• PubChem SID: 162234564; 24885443
• PubChem CID: 713509

CALCULATED PROPERTIES

• Acid pKa: 4.5807443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.029622661
• LogD (pH = 7.4): -1.7453856
• Log P: 0.99720335
• Molar Refractivity: 54.6196 cm^3
• Polarizability: 21.80719 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18O3

DETAILS

Sigma Aldrich - 678651

Packaging
1 g in glass bottle