1,2,3,4,5,6,7,8-octahydroquinazoline-2,4-dione

• ChemBase ID: 51532
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [nH]1c(=O)c2c([nH]c1=O)CCCC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c2c1CCCC2
• InChI: InChI=1S/C8H10N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H2,(H2,9,10,11,12)
• InChIKey: DRLMXVMLMGPVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,6,7,8-octahydroquinazoline-2,4-dione
• IUPAC Traditional name: 1,3,5,6,7,8-hexahydroquinazoline-2,4-dione
• Synonyms: 1,2,3,4,5,6,7,8-octahydroquinazoline-2,4-dione; 5,6,7,8-Tetrahydro-2,4(1H,3H)-quinazolinedione

Database IDs

• CAS Number: 35042-48-9
• MDL Number: MFCD13176330; MFCD00223595
• PubChem SID: 162056295
• PubChem CID: 471872

CALCULATED PROPERTIES

• Acid pKa: 10.281529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24569026
• LogD (pH = 7.4): 0.24513374
• Log P: 0.24569735
• Molar Refractivity: 43.4683 cm^3
• Polarizability: 16.236818 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C; 304 - 306°C
• Hydrophobicity(logP): 0.516

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%