1-(4-oxo-3,4-dihydroquinazolin-2-yl)guanidine

• ChemBase ID: 34291
• Molecular Formular: C9H9N5O
• Molecular Mass: 203.20066
• Monoisotopic Mass: 203.08070993
• SMILES: c1ccc2c(c1)c(=O)[nH]c(n2)NC(=N)N
• Canonical SMILES: NC(=N)Nc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H9N5O/c10-8(11)14-9-12-6-4-2-1-3-5(6)7(15)13-9/h1-4H,(H5,10,11,12,13,14,15)
• InChIKey: SCPFRQBUVWIDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-oxo-3,4-dihydroquinazolin-2-yl)guanidine
• IUPAC Traditional name: 1-(4-oxo-3H-quinazolin-2-yl)guanidine
• Synonyms: N-(4-Oxo-3,4-dihydroquinazolin-2-yl)guanidine

Database IDs

• MDL Number: MFCD00511304
• PubChem SID: 160997598
• PubChem CID: 608894

CALCULATED PROPERTIES

• Acid pKa: 10.542864
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.139007
• LogD (pH = 7.4): -1.6866955
• Log P: 0.04509302
• Molar Refractivity: 66.9033 cm^3
• Polarizability: 19.86621 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds