1-(propan-2-yloxy)isoquinoline-3-carboxylic acid

• ChemBase ID: 274967
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(nc(C(=O)O)cc2c1cccc2)OC(C)C
• Canonical SMILES: CC(Oc1nc(cc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C13H13NO3/c1-8(2)17-12-10-6-4-3-5-9(10)7-11(14-12)13(15)16/h3-8H,1-2H3,(H,15,16)
• InChIKey: LJUCYZSDTXTORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yloxy)isoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-isopropoxyisoquinoline-3-carboxylic acid
• Synonyms: 1-(propan-2-yloxy)isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD11214766
• PubChem SID: 164330877
• PubChem CID: 43166463

CALCULATED PROPERTIES

• Acid pKa: 0.67664695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0934187
• LogD (pH = 7.4): -0.3459099
• Log P: 2.9986527
• Molar Refractivity: 63.1796 cm^3
• Polarizability: 25.47397 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%