4-methylisoquinoline

• ChemBase ID: 173851
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: c12c(cncc1C)cccc2
• Canonical SMILES: Cc1cncc2c1cccc2
• InChI: InChI=1S/C10H9N/c1-8-6-11-7-9-4-2-3-5-10(8)9/h2-7H,1H3
• InChIKey: OCOLIBYZTNPPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylisoquinoline
• IUPAC Traditional name: 4-methylisoquinoline
• Synonyms: 4-Methyl-isoquinoline; 4-Methylisoquinoline

Database IDs

• CAS Number: 1196-39-0
• PubChem SID: 164229761
• PubChem CID: 640939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9026926
• LogD (pH = 7.4): 2.2504377
• Log P: 2.2584715
• Molar Refractivity: 45.3925 cm^3
• Polarizability: 18.837374 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Orange Oil

Safety Information

• Storage Condition: Refrigerator