isoquinolin-3-amine

• ChemBase ID: 67784
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1nc(cc2ccccc12)N
• Canonical SMILES: Nc1ncc2c(c1)cccc2
• InChI: InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)
• InChIKey: VYCKDIRCVDCQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-3-amine
• IUPAC Traditional name: isoquinolin-3-amine
• Synonyms: Isoquinolin-3-amine; Isoquinolin-3-amine; 3-Aminoisoquinoline

Database IDs

• CAS Number: 25475-67-6
• MDL Number: MFCD00102190
• PubChem SID: 162033519
• PubChem CID: 311869

CALCULATED PROPERTIES

• Molar Refractivity: 45.3652 cm^3
• Polarizability: 18.154638 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36428583
• LogD (pH = 7.4): 1.401097
• Log P: 1.5105817

PROPERTIES

Physical Property

• Melting Point: 174-180°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%