4-(cyclopropylmethoxy)quinoline-2-carboxylic acid

• ChemBase ID: 244000
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1c(cc(c2c1cccc2)OCC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(OCC2CC2)c2c(n1)cccc2
• InChI: InChI=1S/C14H13NO3/c16-14(17)12-7-13(18-8-9-5-6-9)10-3-1-2-4-11(10)15-12/h1-4,7,9H,5-6,8H2,(H,16,17)
• InChIKey: ACFSKSIOOXUJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethoxy)quinoline-2-carboxylic acid
• IUPAC Traditional name: 4-(cyclopropylmethoxy)quinoline-2-carboxylic acid
• Synonyms: 4-(cyclopropylmethoxy)quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD19140935
• PubChem SID: 164299910
• PubChem CID: 55184703

CALCULATED PROPERTIES

• Acid pKa: 0.99072224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78113455
• LogD (pH = 7.4): -0.15007086
• Log P: 0.83811617
• Molar Refractivity: 65.2687 cm^3
• Polarizability: 26.586615 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.74

Product Information

• Purity: 95%