4-(quinolin-2-ylmethoxy)benzoic acid

• ChemBase ID: 117486
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: n1c2c(ccc1COc1ccc(C(=O)O)cc1)cccc2
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H13NO3/c19-17(20)13-6-9-15(10-7-13)21-11-14-8-5-12-3-1-2-4-16(12)18-14/h1-10H,11H2,(H,19,20)
• InChIKey: NNJZADJXPQFKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinolin-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(quinolin-2-ylmethoxy)benzoic acid
• Synonyms: 4-(quinolin-2-ylmethoxy)benzoic acid

Database IDs

• CAS Number: 123724-16-3
• MDL Number: MFCD11986933
• PubChem SID: 162089731
• PubChem CID: 9838552

CALCULATED PROPERTIES

• Acid pKa: 4.382131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2609336
• LogD (pH = 7.4): 0.51399916
• Log P: 3.2186022
• Molar Refractivity: 77.7891 cm^3
• Polarizability: 31.380007 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.49

Product Information

• Purity: 95+%