quinazoline-2,4-diamine

• ChemBase ID: 294607
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: Nc1nc2ccccc2c(N)n1
• Canonical SMILES: Nc1nc2ccccc2c(n1)N
• InChI: InChI=1S/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)
• InChIKey: XELRMPRLCPFTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-2,4-diamine
• IUPAC Traditional name: 2,4-diaminoquinazoline
• Synonyms: Quinazoline-2,4-diamine; 2,4-Diaminoquinazoline; 2,4-二氨基喹唑啉

Database IDs

• CAS Number: 1899-48-5
• MDL Number: MFCD00236032
• Beilstein Number: 131578
• PubChem SID: 180680138
• PubChem CID: 65087

CALCULATED PROPERTIES

• Acid pKa: 17.038233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32546327
• LogD (pH = 7.4): 0.89095986
• Log P: 1.0404541
• Molar Refractivity: 48.4608 cm^3
• Polarizability: 18.327305 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-258°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%; 98+%