pyrimidine-2,4,6-triamine

• ChemBase ID: 68503
• Molecular Formular: C4H7N5
• Molecular Mass: 125.13188
• Monoisotopic Mass: 125.07014525
• SMILES: c1(nc(cc(n1)N)N)N
• Canonical SMILES: Nc1cc(N)nc(n1)N
• InChI: InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
• InChIKey: JTTIOYHBNXDJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4,6-triamine
• IUPAC Traditional name: 2,4,6-triaminopyrimidine
• Synonyms: 2,4,6-Triaminopyrimidine; 2,4,6-Triaminopyrimidine; 2,4,6-Pyrimidinetriamine; Pyrimidine-2,4,6-triamine; 2,4,6-三氨基嘧啶; 2,4,6-嘧啶三胺

Database IDs

• CAS Number: 1004-38-2
• EC Number: 213-720-7
• MDL Number: MFCD00006100
• Beilstein Number: 118448
• PubChem SID: 162034234; 24900218
• PubChem CID: 13863

CALCULATED PROPERTIES

• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.134922
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1455324
• LogD (pH = 7.4): -0.8127892
• Log P: -0.5693413
• Molar Refractivity: 37.3965 cm^3
• Polarizability: 11.999681 Å^3

PROPERTIES

Physical Property

• Melting Point: 248-252°C; 249-251 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95+%; 97%; 98%; 98+%
• Grade: technical
• Empirical Formula (Hill Notation): C4H7N5

DETAILS

Sigma Aldrich - T45802

Packaging
25 g in poly bottle