2-cyclopropyl-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 247340
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n1c(c(c(c2c1cccc2)C(=O)O)C)C1CC1
• Canonical SMILES: OC(=O)c1c(C)c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C14H13NO2/c1-8-12(14(16)17)10-4-2-3-5-11(10)15-13(8)9-6-7-9/h2-5,9H,6-7H2,1H3,(H,16,17)
• InChIKey: CPPAWELHXWHSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-3-methylquinoline-4-carboxylic acid
• Synonyms: 2-cyclopropyl-3-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD20931376
• PubChem SID: 164303250
• PubChem CID: 64920490

CALCULATED PROPERTIES

• Acid pKa: 3.605505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1087393
• LogD (pH = 7.4): -0.19367695
• Log P: 2.832218
• Molar Refractivity: 64.2674 cm^3
• Polarizability: 25.759333 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.275

Product Information

• Purity: 95%