(3R,5S,7s)-adamantane-1-carboxylic acid

• ChemBase ID: 148812
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C(=O)O
• Canonical SMILES: OC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/t7-,8+,9-,11-
• InChIKey: JIMXXGFJRDUSRO-KJZNFTALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantane-1-carboxylic acid
• IUPAC Traditional name: (3R,5S,7s)-adamantane-1-carboxylic acid
• Synonyms: 1-Adamantanecarboxylic acid; 1-金刚烷甲酸

Database IDs

• CAS Number: 828-51-3
• EC Number: 212-584-6
• MDL Number: MFCD00074720
• Beilstein Number: 1910637
• PubChem SID: 24845204; 24846732; 162242986
• PubChem CID: 13235

CALCULATED PROPERTIES

• Acid pKa: 4.6242127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4506795
• LogD (pH = 7.4): -0.3262101
• Log P: 2.3797762
• Molar Refractivity: 48.3883 cm^3
• Polarizability: 19.32288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174 °C; 172-174 °C(lit.)

Safety Information

• RTECS: AU4452200
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 99%
• Grade: purum
• Ignition Residue: ≤0.1%
• Empirical Formula (Hill Notation): C11H16O2

DETAILS

Sigma Aldrich - 106399

Packaging
25, 100 g in poly bottle