2-[3-(carboxymethyl)adamantan-1-yl]acetic acid

• ChemBase ID: 24950
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C12(CC3(CC(=O)O)CC(C1)CC(C3)C2)CC(=O)O
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)CC(=O)O
• InChI: InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)
• InChIKey: UTENGZNBNPABQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(carboxymethyl)adamantan-1-yl]acetic acid
• IUPAC Traditional name: [3-(carboxymethyl)adamantan-1-yl]acetic acid
• Synonyms: [3-(Carboxymethyl)-1-adamantyl]acetic acid; 2,2'-(AdaMantane-1,3-diyl)diacetic acid

Database IDs

• CAS Number: 17768-28-4
• MDL Number: MFCD00191708
• PubChem SID: 160988257
• PubChem CID: 86624

CALCULATED PROPERTIES

• Acid pKa: 4.1323175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38257393
• LogD (pH = 7.4): -3.892717
• Log P: 1.7367846
• Molar Refractivity: 63.679 cm^3
• Polarizability: 25.415436 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%