pyrimidine-2,4,5,6-tetramine; sulfuric acid

• ChemBase ID: 69888
• Molecular Formular: C4H10N6O4S
• Molecular Mass: 238.225
• Monoisotopic Mass: 238.04842383
• SMILES: c1(nc(c(c(n1)N)N)N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(N)c(c(n1)N)N
• InChI: InChI=1S/C4H8N6.H2O4S/c5-1-2(6)9-4(8)10-3(1)7;1-5(2,3)4/h5H2,(H6,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: MQEFDQWUCTUJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4,5,6-tetramine; sulfuric acid
• IUPAC Traditional name: pyrimidine-2,4,5,6-tetramine; sulfuric acid
• Synonyms: 2,4,5,6-Tetraaminopyrimidine sulfate; 2,4,5,6-TETRAAMINOPYRIMIDINE SULFATE; 2,4,5,6-TETRAAMINOPYRIMIDINE SULFATE SALT; Pyrimidine-2,4,5,6-tetraamine sulfate; 2,4,5,6-Tetraaminopyrimidine sulfate salt; 2,4,5,6-Pyrimidinetetramine Sulfate; NSC 227862; NSC 3277; 2,4,5,6-四氨基嘧啶硫酸盐; 2,4,5,6-四氨基嘧啶 硫酸盐

Database IDs

• CAS Number: 5392-28-9; 1004-74-6
• EC Number: 226-393-0; 213-724-9
• MDL Number: MFCD00012786
• Beilstein Number: 3785189
• PubChem SID: 24900170; 162035613
• PubChem CID: 79358

CALCULATED PROPERTIES

• Acid pKa: 19.84219
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.085905
• LogD (pH = 7.4): -1.7416084
• Log P: -1.3982673
• Molar Refractivity: 42.0969 cm^3
• Polarizability: 13.167956 Å^3
• Polar Surface Area: 129.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Yellow Solid
• Melting Point: >270°C (dec.); >300 °C(lit.); >300°C

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: UV9730000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Salt Data: H2SO4
• Empirical Formula (Hill Notation): C4H8N6 · H2SO4

DETAILS

MP Biomedicals - 02105205

Sulfate Salt
Crystalline

MP Biomedicals - 05218641

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T3807

Packaging
25 g in glass bottle

Toronto Research Chemicals - T283940

Intermediate in the production of Methotrexate

REFERENCES

• Chiosis, G., et al.: Bioorg. Med. Chem., 10, 3555 (2002)
• Palanki, M., et al.: J. Med. Chem., 50, 4279 (2002)
• Zav'yalov, S., et al.: Pharm. Chem. J., 42, 51 (2002)