7-amino-2,4-dimethyl-1,5λ5,6-pyrimido[2,1-a]phthalazin-5-ylium chloride

• ChemBase ID: 265600
• Molecular Formular: C13H13ClN4
• Molecular Mass: 260.72212
• Monoisotopic Mass: 260.08287412
• SMILES: [n+]12c(nc(cc2C)C)c2c(c(n1)N)cccc2.[Cl-]
• Canonical SMILES: Cc1cc(C)[n+]2c(n1)c1ccccc1c(n2)N.[Cl-]
• InChI: InChI=1S/C13H13N4.ClH/c1-8-7-9(2)17-13(15-8)11-6-4-3-5-10(11)12(14)16-17;/h3-7H,1-2H3,(H2,14,16);1H/q+1;/p-1
• InChIKey: RRRWQKYESAAWKM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2,4-dimethyl-1,5λ^5,6-pyrimido[2,1-a]phthalazin-5-ylium chloride
• IUPAC Traditional name: 7-amino-2,4-dimethyl-1,5λ^5,6-pyrimido[2,1-a]phthalazin-5-ylium chloride
• Synonyms: 7-amino-2,4-dimethylpyrimido[2,1-a]phthalazin-5-ium chloride

Database IDs

• MDL Number: MFCD14705803
• PubChem SID: 164321510
• PubChem CID: 47002465

CALCULATED PROPERTIES

• Acid pKa: 15.885978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8779888
• LogD (pH = 7.4): -1.8779887
• Log P: -1.8779888
• Molar Refractivity: 79.0132 cm^3
• Polarizability: 26.240627 Å^3
• Polar Surface Area: 55.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 332 - 334°C
• Hydrophobicity(logP): -0.938

Product Information

• Purity: 95%