1-amino-3-methylisoquinoline-4-carbonitrile

• ChemBase ID: 160301
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: c1cccc2c1c(c(nc2N)C)C#N
• Canonical SMILES: N#Cc1c(C)nc(c2c1cccc2)N
• InChI: InChI=1S/C11H9N3/c1-7-10(6-12)8-4-2-3-5-9(8)11(13)14-7/h2-5H,1H3,(H2,13,14)
• InChIKey: AKNORJGWAWWYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methylisoquinoline-4-carbonitrile
• IUPAC Traditional name: 1-amino-3-methylisoquinoline-4-carbonitrile
• Synonyms: 1-Amino-3-methyl-4-isoquinolinecarbonitrile; 1-Amino-3-methylisoquinoline-4-carbonitrile

Database IDs

• CAS Number: 161468-33-3
• PubChem SID: 162254436
• PubChem CID: 11819703

CALCULATED PROPERTIES

• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.47319
• LogD (pH = 7.4): 1.497726
• Log P: 1.4980481
• Molar Refractivity: 55.6783 cm^3
• Polarizability: 21.710209 Å^3

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 273-274°C

Safety Information

• Storage Condition: Refrigerator