5-aminoisoquinoline-1-carbonitrile

• ChemBase ID: 799101
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: c1cc2c(c(c1)N)ccnc2C#N
• Canonical SMILES: N#Cc1nccc2c1cccc2N
• InChI: InChI=1S/C10H7N3/c11-6-10-8-2-1-3-9(12)7(8)4-5-13-10/h1-5H,12H2
• InChIKey: AUCNLSUCVJKOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminoisoquinoline-1-carbonitrile
• IUPAC Traditional name: 5-aminoisoquinoline-1-carbonitrile
• Synonyms: 5-aminoisoquinoline-1-carbonitrile

Database IDs

• CAS Number: 83562-16-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1574544
• LogD (pH = 7.4): 1.1580629
• Log P: 1.1580707
• Molar Refractivity: 50.4013 cm^3
• Polarizability: 19.952843 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%