6-methoxyisoquinoline

• ChemBase ID: 68824
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1nccc2cc(ccc12)OC
• Canonical SMILES: COc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C10H9NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-7H,1H3
• InChIKey: XZNUJESLPUNSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyisoquinoline
• IUPAC Traditional name: 6-methoxyisoquinoline
• Synonyms: 6-Methoxyisoquinoline; 6-Methoxyisoquinoline 90%; 6-Methoxy Isoquinoline

Database IDs

• CAS Number: 52986-70-6
• MDL Number: MFCD04114861
• PubChem SID: 162034554
• PubChem CID: 11040978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1100938
• LogD (pH = 7.4): 1.5734333
• Log P: 1.5873789
• Molar Refractivity: 46.8145 cm^3
• Polarizability: 19.509792 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Oil
• Boiling Point: 88-95°C/0.8mm; 88-95°C/0.8 Torr

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%