methyl isoquinoline-7-carboxylate

• ChemBase ID: 292944
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: COC(=O)c1cc2c(ccnc2)cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)cncc2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)9-3-2-8-4-5-12-7-10(8)6-9/h2-7H,1H3
• InChIKey: IBSCADYIYSQTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl isoquinoline-7-carboxylate
• IUPAC Traditional name: methyl isoquinoline-7-carboxylate
• Synonyms: Methyl isoquinoline-7-carboxylate

Database IDs

• CAS Number: 178262-31-2
• PubChem SID: 180678475
• PubChem CID: 22709956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6946301
• LogD (pH = 7.4): 1.7477943
• Log P: 1.7485272
• Molar Refractivity: 52.3766 cm^3
• Polarizability: 21.368301 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%