methyl 1-chloroisoquinoline-4-carboxylate

• ChemBase ID: 42527
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(c2c(c(nc1)Cl)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c2c1cccc2)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)9-6-13-10(12)8-5-3-2-4-7(8)9/h2-6H,1H3
• InChIKey: YTJDBMFLRYQTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-chloroisoquinoline-4-carboxylate
• IUPAC Traditional name: methyl 1-chloroisoquinoline-4-carboxylate
• Synonyms: Methyl 1-chloro-4-isoquinolinecarboxylate

Database IDs

• CAS Number: 37497-86-2
• MDL Number: MFCD00140353
• PubChem SID: 162047290
• PubChem CID: 3338790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5727477
• LogD (pH = 7.4): 2.572749
• Log P: 2.572749
• Molar Refractivity: 58.2427 cm^3
• Polarizability: 23.300238 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%