1-ethoxyisoquinoline-3-carboxylic acid

• ChemBase ID: 275102
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1c(c2c(cc1C(=O)O)cccc2)OCC
• Canonical SMILES: CCOc1nc(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-16-11-9-6-4-3-5-8(9)7-10(13-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: OMCBUGHWLNITDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxyisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-ethoxyisoquinoline-3-carboxylic acid
• Synonyms: 1-ethoxyisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD11214765
• PubChem SID: 164331012
• PubChem CID: 43166456

CALCULATED PROPERTIES

• Acid pKa: 0.69272757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6768731
• LogD (pH = 7.4): -0.7623101
• Log P: 2.5820775
• Molar Refractivity: 58.7608 cm^3
• Polarizability: 23.631752 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.286

Product Information

• Purity: 95%