3-(adamantan-1-yl)propanoic acid

• ChemBase ID: 35382
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C12(CC3CC(C1)CC(C2)C3)CCC(=O)O
• Canonical SMILES: OC(=O)CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20O2/c14-12(15)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,14,15)
• InChIKey: MQLZRIWOJRILDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)propanoic acid
• IUPAC Traditional name: 3-(adamantan-1-yl)propanoic acid
• Synonyms: 3-(1-Adamantyl)propanoic acid; 3-(Adamant-1-yl)propionic acid; 3-(Adamant-1-yl)propanoic acid

Database IDs

• CAS Number: 16269-16-2
• MDL Number: MFCD00194029
• PubChem SID: 160998689
• PubChem CID: 713494

CALCULATED PROPERTIES

• Acid pKa: 4.8398314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0115032
• LogD (pH = 7.4): 0.23989163
• Log P: 2.7569792
• Molar Refractivity: 57.5385 cm^3
• Polarizability: 22.99868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%