N-methyl-5-nitroisoquinolin-6-amine

• ChemBase ID: 173942
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1ncc2c(c1)c(c(cc2)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc2c(c1[N+](=O)[O-])ccnc2
• InChI: InChI=1S/C10H9N3O2/c1-11-9-3-2-7-6-12-5-4-8(7)10(9)13(14)15/h2-6,11H,1H3
• InChIKey: YGWXJTKVNSPTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-nitroisoquinolin-6-amine
• IUPAC Traditional name: N-methyl-5-nitroisoquinolin-6-amine
• Synonyms: 6-Methylamino-5-nitroisoquinoline; N-Methyl-5-nitro-6-isoquinolinamine

Database IDs

• CAS Number: 147293-17-2
• PubChem SID: 164229852
• PubChem CID: 10899710

CALCULATED PROPERTIES

• Acid pKa: 14.675909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4377435
• LogD (pH = 7.4): 1.7992167
• Log P: 1.8078125
• Molar Refractivity: 57.8698 cm^3
• Polarizability: 21.77513 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid