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

• ChemBase ID: 287008
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: O=c1[nH]c(=O)c2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
• InChIKey: QEXAYZARVWHJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 7-chloro-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 7-Chloroquinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 13165-35-0
• MDL Number: MFCD00563867
• PubChem SID: 180672539
• PubChem CID: 246858

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.0009582
• LogD (pH = 7.4): 1.9982923
• Log P: 2.0009923
• Molar Refractivity: 48.5809 cm^3
• Polarizability: 17.468342 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.599809
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Product Information

• Purity: 95+%; 97%