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

• ChemBase ID: 289704
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: O=c1[nH]c(=O)c2c([nH]1)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,9H2,(H2,10,11,12,13)
• InChIKey: YJVIGCMCVAFCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59674-85-0
• PubChem SID: 180675235
• PubChem CID: 401837

CALCULATED PROPERTIES

• Acid pKa: 9.821672
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5672684
• LogD (pH = 7.4): 0.5663908
• Log P: 0.5680216
• Molar Refractivity: 48.4765 cm^3
• Polarizability: 16.681269 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%