2-(adamantan-1-yl)quinoline-4-carboxylic acid

• ChemBase ID: 57026
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: C1C2CC3CC1CC(C2)(C3)c1nc2ccccc2c(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H21NO2/c22-19(23)16-8-18(21-17-4-2-1-3-15(16)17)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,22,23)
• InChIKey: KNAZIYPYZIIYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(adamantan-1-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(1-Adamantyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00180685
• PubChem SID: 162061789
• PubChem CID: 2825494

CALCULATED PROPERTIES

• Acid pKa: 3.6146712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5966816
• LogD (pH = 7.4): 1.1691942
• Log P: 4.356261
• Molar Refractivity: 87.5716 cm^3
• Polarizability: 35.43731 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false