7-methoxyisoquinoline

• ChemBase ID: 92139
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1cc2cc(ccc2cc1)OC
• Canonical SMILES: COc1ccc2c(c1)cncc2
• InChI: InChI=1S/C10H9NO/c1-12-10-3-2-8-4-5-11-7-9(8)6-10/h2-7H,1H3
• InChIKey: PNNUXNXZDJVGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxyisoquinoline
• IUPAC Traditional name: 7-methoxyisoquinoline
• Synonyms: 7-methoxyisoquinoline; 7-Methoxyisoquinoline 96%

Database IDs

• CAS Number: 39989-39-4
• MDL Number: MFCD09030747
• PubChem SID: 162078837
• PubChem CID: 594375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3655648
• LogD (pH = 7.4): 1.5834529
• Log P: 1.5873789
• Molar Refractivity: 46.8145 cm^3
• Polarizability: 19.510496 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.114

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 97%