sulfuric acid; triaminopyrimidin-4-ol

• ChemBase ID: 77483
• Molecular Formular: C4H9N5O5S
• Molecular Mass: 239.20976
• Monoisotopic Mass: 239.03243941
• SMILES: n1c(c(c(nc1N)O)N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(N)c(c(n1)O)N
• InChI: InChI=1S/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: RSKNEEODWFLVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid; triaminopyrimidin-4-ol
• IUPAC Traditional name: sulfuric acid; triaminopyrimidin-4-ol
• Synonyms: 2,5,6-Triamino-4-pyrimidinol Sulfate; 2,4,5-Triamino-6-hydroxypyrimidine Sulfate; 2,5,6-Triamino-4-hydroxypyrimidine Sulfate; 4-Hydroxy-2,5,6-triaminopyrimidine Sulfate.; 6-Hydroxy-2,4,5-triaminopyrimidine, Sulfate; 6-Hydroxy-2,4,5-triaminopyrimidine sulfate; 2,5,6-Triamino-4(3H)-pyrimidinone sulfate; 2,4,5-Triamino-6-hydroxypyrimidine sulfate; 2,5,6-Triamino-4-pyrimidol sulfate salt; 4-Hydroxy-2,5,6-triaminopyrimidine sulfate salt; 2,5,6-triaminopyrimidin-4-ol sulfate; 2-HYDROXY-4,5,6-TRIAMINOPYRIMIDINE SULFATE; 6-Hydroxy-2,4,5-triaminopyrimidine sulphate; 2,4,5-TRIAMINO-6-HYDROXYPYRIMIDINE SULFATE; 6-羟基-2,4,5-三氨基嘧啶硫酸盐; 2,5,6-三氨基-4-羟基嘧啶 硫酸盐; 2,4,5-三氨基-6-羟基嘧啶 硫酸盐

Database IDs

• CAS Number: 35011-47-3; 1603-02-7; 39267-74-8
• EC Number: 254-393-0; 216-500-9
• MDL Number: MFCD00012785
• Beilstein Number: 4621048
• PubChem SID: 162042355; 24850470
• PubChem CID: 296856

CALCULATED PROPERTIES

• Acid pKa: 13.426063
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8763036
• LogD (pH = 7.4): -0.87294996
• Log P: -0.8729066
• Molar Refractivity: 39.3774 cm^3
• Polarizability: 12.682155 Å^3
• Polar Surface Area: 124.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow solid
• Melting Point: >250°C (dec.); >300°C; >300°C; ≥300 °C(lit.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere; Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: UW7175000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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: ≥97.0% (T); 97%
• Grade: technical
• Salt Data: H2SO4
• Empirical Formula (Hill Notation): C4H7N5O · H2SO4

DETAILS

MP Biomedicals - 02103102

Off-white to tan crystals

MP Biomedicals - 05224994

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 17376

Packaging
25 g in poly bottle