isoquinolin-7-amine

• ChemBase ID: 64564
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c12cc(N)ccc1ccnc2
• Canonical SMILES: Nc1ccc2c(c1)cncc2
• InChI: InChI=1S/C9H8N2/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H,10H2
• InChIKey: DRGUQIQEUWFBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-7-amine
• IUPAC Traditional name: isoquinolin-7-amine
• Synonyms: Isoquinolin-7-ylaMine; Isoquinolin-7-amine; 7-Aminoisoquinoline; Isoquinolin-7-amine

Database IDs

• CAS Number: 23707-37-1
• MDL Number: MFCD08669932
• PubChem SID: 162030303
• PubChem CID: 14660277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46813
• LogD (pH = 7.4): 0.9038923
• Log P: 0.91612417
• Molar Refractivity: 45.0517 cm^3
• Polarizability: 18.15689 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 97%