5-acetyl-1-(2-chloropyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 41060
• Molecular Formular: C11H8ClN3O3
• Molecular Mass: 265.65252
• Monoisotopic Mass: 265.02541881
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C(=O)C)c1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1n1cc(C(=O)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H8ClN3O3/c1-6(16)7-5-15(11(18)14-10(7)17)8-3-2-4-13-9(8)12/h2-5H,1H3,(H,14,17,18)
• InChIKey: MIISKJZDVVSZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-1-(2-chloropyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-acetyl-1-(2-chloropyridin-3-yl)-3H-pyrimidine-2,4-dione
• Synonyms: 5-Acetyl-1-(2-chloro-3-pyridinyl)-2,4(1H,3H)-pyrimidinedione

Database IDs

• MDL Number: MFCD00794645
• PubChem SID: 162045823
• PubChem CID: 2763787

CALCULATED PROPERTIES

• Acid pKa: 8.426418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5492495
• LogD (pH = 7.4): 0.511171
• Log P: 0.54976153
• Molar Refractivity: 63.9782 cm^3
• Polarizability: 24.080935 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%