3-hydroxyadamantane-1-carboxylic acid

• ChemBase ID: 14401
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(=O)O
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C11H16O3/c12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10/h7-8,14H,1-6H2,(H,12,13)
• InChIKey: CJJMAWPEZKYJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyadamantane-1-carboxylic acid
• IUPAC Traditional name: 3-hydroxyadamantane-1-carboxylic acid
• Synonyms: 3-Hydroxyadamantane-1-carboxylic acid; 3-Hydroxyadamantane-1-carboxylic acid; 3-Carboxyadamantan-1-ol; 3-羟基金刚烷 -1-羧酸

Database IDs

• CAS Number: 42711-75-1
• MDL Number: MFCD00193929
• PubChem SID: 160977708
• PubChem CID: 2736518

CALCULATED PROPERTIES

• Acid pKa: 4.4167852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.051547166
• LogD (pH = 7.4): -1.8104368
• Log P: 1.0645691
• Molar Refractivity: 50.0704 cm^3
• Polarizability: 19.976152 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-207°C; 203-207°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%