2-(adamantan-1-yl)acetic acid

• ChemBase ID: 25654
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C12(CC(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
• InChIKey: AOTQGWFNFTVXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)acetic acid
• IUPAC Traditional name: adamantan-1-ylacetic acid
• Synonyms: 1-Adamantaneacetic acid; 2-(1-adamantyl)acetic acid; 1-(Carboxymethyl)adamantane; (Adamant-1-yl)acetic acid; 2-((3r,5r,7r)-adamantan-1-yl)acetic acid; 1-Adamantylacetic acid; Adamantan-1-yl-acetic acid; 2-(AdaMantan-1-yl)acetic acid; 1-金刚烷乙酸

Database IDs

• CAS Number: 4942-47-6
• EC Number: 225-585-1
• MDL Number: MFCD00074728
• Beilstein Number: 641412
• PubChem SID: 160988961
• PubChem CID: 123221

CALCULATED PROPERTIES

• Acid pKa: 4.777715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.515421
• LogD (pH = 7.4): -0.2602095
• Log P: 2.3124106
• Molar Refractivity: 52.9375 cm^3
• Polarizability: 21.160091 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C
• Partition Coefficient: 2.513

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%; 98+%