tricyclo[3.3.1.03,7]nonane-3-carboxylic acid

• ChemBase ID: 295406
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C1C2CC3CC1CC3(C2)C(=O)O
• Canonical SMILES: OC(=O)C12CC3CC2CC(C1)C3
• InChI: InChI=1S/C10H14O2/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2,(H,11,12)
• InChIKey: RXUUYFUQAGICCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[3.3.1.0^3,^7]nonane-3-carboxylic acid
• IUPAC Traditional name: tricyclo[3.3.1.0^3,^7]nonane-3-carboxylic acid
• Synonyms: 3-Noradamantanecarboxylic acid; 3-去金刚烷羧酸

Database IDs

• CAS Number: 16200-53-6
• MDL Number: MFCD00213463
• PubChem SID: 180680937
• PubChem CID: 2733865

CALCULATED PROPERTIES

• Acid pKa: 4.5454574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93609154
• LogD (pH = 7.4): -0.8366595
• Log P: 1.9352076
• Molar Refractivity: 43.7873 cm^3
• Polarizability: 17.487417 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%