7-chloro-1-methyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-4-amine

• ChemBase ID: 164449
• Molecular Formular: C17H13ClN4
• Molecular Mass: 308.76492
• Monoisotopic Mass: 308.08287412
• SMILES: c1c(cc2c(c1)n1c(c(c2c2ccccc2)N)nnc1C)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c(c1n2c(C)nn1)N
• InChI: InChI=1S/C17H13ClN4/c1-10-20-21-17-16(19)15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)17/h2-9H,19H2,1H3
• InChIKey: UZCOFCPJYLEACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-4-amine
• IUPAC Traditional name: 7-chloro-1-methyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-4-amine
• Synonyms: 7-Chloro-1-methyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-4-amine

Database IDs

• CAS Number: 448950-89-8
• PubChem SID: 162258584
• PubChem CID: 69567153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3629441
• LogD (pH = 7.4): 2.363379
• Log P: 2.3633845
• Molar Refractivity: 91.5624 cm^3
• Polarizability: 35.659027 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 265-267°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C369445

An impurity of Alprazolam (A575650). The major degradation product in Alprazolam tablets during their stability assay.

REFERENCES

• Nudelman, N., et al.: J. Pharm. Sci., 91, 1274 (2002)
• Marin, A., et al.: Anal. Chem., 77, 471 (2002)