isoquinolin-8-amine

• ChemBase ID: 63826
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c12c(N)cccc1ccnc2
• Canonical SMILES: Nc1cccc2c1cncc2
• InChI: InChI=1S/C9H8N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H,10H2
• InChIKey: GUSYANXQYUJOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-8-amine
• IUPAC Traditional name: isoquinolin-8-amine
• Synonyms: Isoquinolin-8-ylamine; isoquinolin-8-amine; 8-Aminoisoquinoline; 8-Aminoisoquinoline 98%; Isoquinolin-8-amine

Database IDs

• CAS Number: 23687-27-6
• MDL Number: MFCD00179553
• PubChem SID: 162029565
• PubChem CID: 13927912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.029697442
• LogD (pH = 7.4): 0.63519794
• Log P: 0.91612417
• Molar Refractivity: 45.0517 cm^3
• Polarizability: 18.157032 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168°C; 169 - 171°C
• Hydrophobicity(logP): 1.267

Safety Information

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

Product Information

• Purity: 95%; 97%