5-chloro-7-nitroisoquinolin-8-amine

• ChemBase ID: 53414
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: c1([N+](=O)[O-])c(c2c(c(c1)Cl)ccnc2)N
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c2c(c1N)cncc2
• InChI: InChI=1S/C9H6ClN3O2/c10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7/h1-4H,11H2
• InChIKey: YAQAGXKRDZXHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-nitroisoquinolin-8-amine
• IUPAC Traditional name: 5-chloro-7-nitroisoquinolin-8-amine
• Synonyms: 5-Chloro-7-nitroisoquinolin-8-amine; 5-Chloro-7-nitroisoquinolin-8-amine; 8-Amino-5-chloro-7-nitroisoquinoline 95+%

Database IDs

• MDL Number: MFCD17167319
• PubChem SID: 162058177
• PubChem CID: 51000266

CALCULATED PROPERTIES

• Acid pKa: 14.928237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9217902
• LogD (pH = 7.4): 2.107
• Log P: 2.110153
• Molar Refractivity: 57.1812 cm^3
• Polarizability: 21.833714 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 275 °C; >275°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%