6-nitroquinazoline-2,4-diamine

• ChemBase ID: 302281
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: c1cc2c(cc1[N+](=O)[O-])c(nc(n2)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N5O2/c9-7-5-3-4(13(14)15)1-2-6(5)11-8(10)12-7/h1-3H,(H4,9,10,11,12)
• InChIKey: YZMJNZRTRWPJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinazoline-2,4-diamine
• IUPAC Traditional name: 6-nitroquinazoline-2,4-diamine
• Synonyms: 2,4-Diamino-6-nitroquinazoline; 2,4-二氨基-6-硝基喹唑啉

Database IDs

• CAS Number: 7154-34-9
• MDL Number: MFCD00023910
• Beilstein Number: 749531

CALCULATED PROPERTIES

• Acid pKa: 15.642689
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.22588894
• LogD (pH = 7.4): 0.9538366
• Log P: 0.98043835
• Molar Refractivity: 54.7813 cm^3
• Polarizability: 20.208893 Å^3
• Polar Surface Area: 120.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >360°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%