3-(carboxymethyl)adamantane-1-carboxylic acid

• ChemBase ID: 58496
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C1C2CC3(CC1CC(C3)(C2)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H18O4/c14-10(15)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17)
• InChIKey: YQXJBYAQGPMUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(carboxymethyl)adamantane-1-carboxylic acid
• Synonyms: 3-(Carboxymethyl)adamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00218940
• PubChem SID: 162063259
• PubChem CID: 4564024

CALCULATED PROPERTIES

• Acid pKa: 4.01725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5162401
• LogD (pH = 7.4): -3.9928777
• Log P: 1.8041503
• Molar Refractivity: 59.1298 cm^3
• Polarizability: 23.588146 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.567

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%