4-chloro-N-methylphthalazin-1-amine

• ChemBase ID: 23924
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1nc(c2c(c1NC)cccc2)Cl
• Canonical SMILES: CNc1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C9H8ClN3/c1-11-9-7-5-3-2-4-6(7)8(10)12-13-9/h2-5H,1H3,(H,11,13)
• InChIKey: IVEYGGNOVQXDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methylphthalazin-1-amine
• IUPAC Traditional name: 4-chloro-N-methylphthalazin-1-amine
• Synonyms: (4-Chloro-phthalazin-1-yl)-methyl-amine; 4-chloro-N-methyl-1-phthalazinamine

Database IDs

• CAS Number: 13580-85-3
• MDL Number: MFCD00748923
• PubChem SID: 160987231
• PubChem CID: 6411031

CALCULATED PROPERTIES

• Acid pKa: 19.654171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6554135
• LogD (pH = 7.4): 1.656721
• Log P: 1.6567377
• Molar Refractivity: 56.588 cm^3
• Polarizability: 20.969522 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false