6-chloro-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 75800
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: [nH]1c(=O)c2cc(ccc2[nH]c1=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
• InChIKey: IGWJEWGQUFOVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-chloro-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 6-Chloroquinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 1640-60-4
• MDL Number: MFCD00030678
• PubChem SID: 162040718
• PubChem CID: 303998

CALCULATED PROPERTIES

• Acid pKa: 9.527021
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.000952
• LogD (pH = 7.4): 1.9978008
• Log P: 2.0009923
• Molar Refractivity: 48.5809 cm^3
• Polarizability: 17.46216 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%