2-cyclopropyl-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 57042
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1(ccc2c(c1)c(cc(n2)C1CC1)C(=O)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O
• InChI: InChI=1S/C14H13NO2/c1-8-2-5-12-10(6-8)11(14(16)17)7-13(15-12)9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,16,17)
• InChIKey: ULQTVSKLKZCBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-Cyclopropyl-6-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 588681-43-0
• MDL Number: MFCD03420017
• PubChem SID: 162061805
• PubChem CID: 1531508

CALCULATED PROPERTIES

• Acid pKa: 3.6734805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2998692
• LogD (pH = 7.4): -0.1359272
• Log P: 2.9884822
• Molar Refractivity: 64.2674 cm^3
• Polarizability: 25.758371 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%