2-(methoxymethyl)-4-methylquinoline-3-carboxylic acid

• ChemBase ID: 253168
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(c2c(nc1COC)cccc2)C)C(=O)O
• Canonical SMILES: COCc1nc2ccccc2c(c1C(=O)O)C
• InChI: InChI=1S/C13H13NO3/c1-8-9-5-3-4-6-10(9)14-11(7-17-2)12(8)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: NKOZFTCNUWSLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-4-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(methoxymethyl)-4-methylquinoline-3-carboxylic acid
• Synonyms: 2-(methoxymethyl)-4-methylquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD08729231
• PubChem SID: 164309078
• PubChem CID: 16227667

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7248785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27699202
• LogD (pH = 7.4): -1.1124115
• Log P: 1.9027721
• Molar Refractivity: 63.3216 cm^3
• Polarizability: 25.401121 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%