2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl chloride

• ChemBase ID: 118461
• Molecular Formular: C9H9ClN4O3
• Molecular Mass: 256.64576
• Monoisotopic Mass: 256.03631785
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)Cl
• Canonical SMILES: ClC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H9ClN4O3/c1-12-7-6(8(16)13(2)9(12)17)14(4-11-7)3-5(10)15/h4H,3H2,1-2H3
• InChIKey: HBTFYZONVQJJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl chloride
• IUPAC Traditional name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl chloride
• Synonyms: (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl chloride

Database IDs

• MDL Number: MFCD16653397
• PubChem SID: 162098594
• PubChem CID: 3016185

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.53433275
• LogD (pH = 7.4): -0.53433263
• Log P: -0.53433263
• Molar Refractivity: 59.7743 cm^3
• Polarizability: 21.882383 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.593737
• H Acceptors: 4

PROPERTIES

Physical Property

• Partition Coefficient: -0.20394

Product Information

• Purity: 95+%