5-methoxyisoquinoline-1-thiol

• ChemBase ID: 117923
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: c12c(nccc1c(OC)ccc2)S
• Canonical SMILES: COc1cccc2c1ccnc2S
• InChI: InChI=1S/C10H9NOS/c1-12-9-4-2-3-8-7(9)5-6-11-10(8)13/h2-6H,1H3,(H,11,13)
• InChIKey: KWTNGSPQRHWOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxyisoquinoline-1-thiol
• IUPAC Traditional name: 5-methoxyisoquinoline-1-thiol
• Synonyms: 5-methoxyisoquinoline-1-thiol

Database IDs

• MDL Number: MFCD16631865
• PubChem SID: 162089852
• PubChem CID: 45496700

CALCULATED PROPERTIES

• Acid pKa: 7.9181995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2734485
• LogD (pH = 7.4): 2.1649237
• Log P: 2.2750435
• Molar Refractivity: 55.1378 cm^3
• Polarizability: 22.551888 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.742

Product Information

• Purity: 95+%