isoquinolin-6-amine

• ChemBase ID: 64563
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c12cc(N)ccc1cncc2
• Canonical SMILES: Nc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C9H8N2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,10H2
• InChIKey: NGFCTYXFMDWFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-6-amine
• IUPAC Traditional name: isoquinolin-6-amine
• Synonyms: Isoquinolin-6-amine; 6-Aminoisoquinoline; isoquinolin-6-amine

Database IDs

• CAS Number: 23687-26-5
• MDL Number: MFCD04114862
• PubChem SID: 162030302
• PubChem CID: 588991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.039759763
• LogD (pH = 7.4): 0.57511336
• Log P: 0.91612417
• Molar Refractivity: 45.0517 cm^3
• Polarizability: 18.154654 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C
• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 97%; 98%