methyl isoquinoline-8-carboxylate

• ChemBase ID: 292841
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: COC(=O)c1cccc2c1cncc2
• Canonical SMILES: COC(=O)c1cccc2c1cncc2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)9-4-2-3-8-5-6-12-7-10(8)9/h2-7H,1H3
• InChIKey: QHXHWOJLSCPSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl isoquinoline-8-carboxylate
• IUPAC Traditional name: methyl isoquinoline-8-carboxylate
• Synonyms: Methyl isoquinoline-8-carboxylate

Database IDs

• CAS Number: 850858-56-9
• PubChem SID: 180678372
• PubChem CID: 53408641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7312633
• LogD (pH = 7.4): 1.7483044
• Log P: 1.7485272
• Molar Refractivity: 52.3766 cm^3
• Polarizability: 21.372683 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%