3-(isoquinolin-5-yl)propanoic acid

• ChemBase ID: 795759
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C(=O)(CCc1c2c(ccc1)cncc2)O
• Canonical SMILES: OC(=O)CCc1cccc2c1ccnc2
• InChI: InChI=1S/C12H11NO2/c14-12(15)5-4-9-2-1-3-10-8-13-7-6-11(9)10/h1-3,6-8H,4-5H2,(H,14,15)
• InChIKey: GYSUKDLKXFFECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isoquinolin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(isoquinolin-5-yl)propanoic acid
• Synonyms: 3-(Isoquinolin-5-yl)propanoic acid

Database IDs

• CAS Number: 87087-28-3

CALCULATED PROPERTIES

• Acid pKa: 4.328868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68362075
• LogD (pH = 7.4): -0.9551666
• Log P: 0.92564845
• Molar Refractivity: 56.2599 cm^3
• Polarizability: 22.97777 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%