1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride

• ChemBase ID: 18016
• Molecular Formular: C10H9ClN2O4S
• Molecular Mass: 288.70746
• Monoisotopic Mass: 287.99715546
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)Cl)cc2)C)C
• Canonical SMILES: Cn1c(=O)c2cc(ccc2n(c1=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O4S/c1-12-8-4-3-6(18(11,16)17)5-7(8)9(14)13(2)10(12)15/h3-5H,1-2H3
• InChIKey: UJGIKWKPWLHWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonyl chloride
• Synonyms: 1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-6-sulfonyl chloride; 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonyl chloride

Database IDs

• CAS Number: 773877-44-4
• MDL Number: MFCD07789060
• PubChem SID: 160981323
• PubChem CID: 6488896

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78099275
• LogD (pH = 7.4): 0.78099275
• Log P: 0.78099275
• Molar Refractivity: 65.9829 cm^3
• Polarizability: 25.398495 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false