6-chloro-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 64462
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: n1(c(=O)n(c(=O)c(c1Cl)C=O)C)C
• Canonical SMILES: O=Cc1c(Cl)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H7ClN2O3/c1-9-5(8)4(3-11)6(12)10(2)7(9)13/h3H,1-2H3
• InChIKey: QETLJJSSAJXEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 6-Chloro-5-formyl-1,3-dimethyluracil

Database IDs

• CAS Number: 35824-85-2
• MDL Number: MFCD00848142
• PubChem SID: 162030201
• PubChem CID: 319971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3100008
• LogD (pH = 7.4): -0.3100008
• Log P: -0.3100008
• Molar Refractivity: 55.7618 cm^3
• Polarizability: 17.212948 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%