3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanehydrazide

• ChemBase ID: 240010
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: [nH]1c(=O)n(c2c(c1=O)cccc2)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCn1c(=O)[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C11H12N4O3/c12-14-9(16)5-6-15-8-4-2-1-3-7(8)10(17)13-11(15)18/h1-4H,5-6,12H2,(H,14,16)(H,13,17,18)
• InChIKey: YSMVPJUVLSFSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanehydrazide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-quinazolin-1-yl)propanehydrazide
• Synonyms: 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanehydrazide

Database IDs

• MDL Number: MFCD01038811
• PubChem SID: 164295920
• PubChem CID: 818053

CALCULATED PROPERTIES

• Acid pKa: 9.619624
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7799821
• LogD (pH = 7.4): -0.78002167
• Log P: -0.7774086
• Molar Refractivity: 63.9823 cm^3
• Polarizability: 23.722889 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%