2-[(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]benzonitrile

• ChemBase ID: 164220
• Molecular Formular: C12H8ClN3O2
• Molecular Mass: 261.66382
• Monoisotopic Mass: 261.03050419
• SMILES: c1c(=O)[nH]c(=O)n(c1Cl)Cc1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O
• InChI: InChI=1S/C12H8ClN3O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14/h1-5H,7H2,(H,15,17,18)
• InChIKey: JASGBRKRMPRRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(6-chloro-2,4-dioxo-3H-pyrimidin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(6-Chloro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-benzonitrile; 2-((6-Chloro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)methyl)benzonitrile; 2-((6-CHLORO-3,4-DIHYDRO-2,4-DIOXOPYRIMIDIN-1(2H)-YL)METHYL)BENZONITRILE

Database IDs

• CAS Number: 865758-95-8
• PubChem SID: 162258355
• PubChem CID: 11357468

CALCULATED PROPERTIES

• Acid pKa: 7.1481924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6087219
• LogD (pH = 7.4): 1.182087
• Log P: 1.6182656
• Molar Refractivity: 76.0504 cm^3
• Polarizability: 24.72366 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C365465

Alogliptin (A575425) intermediate.