methyl isoquinoline-4-carboxylate

• ChemBase ID: 287811
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: O=C(c1cncc2c1cccc2)OC
• Canonical SMILES: COC(=O)c1cncc2c1cccc2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10/h2-7H,1H3
• InChIKey: GOMAQBGRXCIEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl isoquinoline-4-carboxylate
• IUPAC Traditional name: methyl isoquinoline-4-carboxylate
• Synonyms: Methyl isoquinoline-4-carboxylate

Database IDs

• CAS Number: 20317-40-2
• MDL Number: MFCD11111833
• PubChem SID: 180673342
• PubChem CID: 11830161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7432642
• LogD (pH = 7.4): 1.7484604
• Log P: 1.7485272
• Molar Refractivity: 52.3766 cm^3
• Polarizability: 21.374733 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%