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

• ChemBase ID: 121406
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)N
• Canonical SMILES: Nn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C8H7N3O2/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
• InChIKey: NMGODFWGUBLTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-amino-1H-quinazoline-2,4-dione
• Synonyms: 3-aminoquinazoline-2,4(1H,3H)-dione; 3-Amino-1H-quinazoline-2,4-dione

Database IDs

• CAS Number: 30386-01-7
• MDL Number: MFCD00052598
• PubChem SID: 162215759
• PubChem CID: 968929

CALCULATED PROPERTIES

• Acid pKa: 10.944318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1003978
• LogD (pH = 7.4): 1.1003531
• Log P: 1.1004719
• Molar Refractivity: 48.2602 cm^3
• Polarizability: 16.949663 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%