3-amino-2-hydrazinyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 58009
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1(c(nc2c(c1=O)cccc2)NN)N
• Canonical SMILES: NNc1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C8H9N5O/c9-12-8-11-6-4-2-1-3-5(6)7(14)13(8)10/h1-4H,9-10H2,(H,11,12)
• InChIKey: XVRQEQRJAXBHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-hydrazinyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-hydrazinylquinazolin-4-one
• Synonyms: 3-Amino-2-hydrazinoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD01686501
• PubChem SID: 162062772
• PubChem CID: 64057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.28106633
• LogD (pH = 7.4): -0.03502989
• Log P: -0.031056419
• Molar Refractivity: 65.6497 cm^3
• Polarizability: 18.998606 Å^3
• Polar Surface Area: 96.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false