pyrimidine-4,5,6-triamine

• ChemBase ID: 72215
• Molecular Formular: C4H7N5
• Molecular Mass: 125.13188
• Monoisotopic Mass: 125.07014525
• SMILES: c1(c(ncnc1N)N)N
• Canonical SMILES: Nc1c(N)ncnc1N
• InChI: InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)
• InChIKey: MPNBXFXEMHPGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,5,6-triamine
• IUPAC Traditional name: pyrimidine-4,5,6-triamine
• Synonyms: Pyrimidine-4,5,6-triamine; 4,5,6-Pyrimidinetriamine sulfate hydrate; 4,5,6-Triaminopyrimidine sulfate hydrate; 4,5,6-三氨基嘧啶硫酸盐 水合物

Database IDs

• CAS Number: 6640-23-9; 207742-76-5; 118-70-7
• EC Number: 256-446-3
• MDL Number: MFCD00012789; MFCD00023271
• PubChem SID: 162037326
• PubChem CID: 67049

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.053987
• LogD (pH = 7.4): -1.7646672
• Log P: -1.2481273
• Molar Refractivity: 37.4505 cm^3
• Polarizability: 12.001822 Å^3
• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98+% (dry wt.), water <8%