2,6-diaminopyrimidine-4-thiol; sulfuric acid

• ChemBase ID: 150379
• Molecular Formular: C4H8N4O4S2
• Molecular Mass: 240.26072
• Monoisotopic Mass: 239.99869676
• SMILES: c1c(nc(nc1S)N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cc(S)nc(n1)N
• InChI: InChI=1S/C4H6N4S.H2O4S/c5-2-1-3(9)8-4(6)7-2;1-5(2,3)4/h1H,(H5,5,6,7,8,9);(H2,1,2,3,4)
• InChIKey: FVSVUQJNAZQSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminopyrimidine-4-thiol; sulfuric acid
• IUPAC Traditional name: 2,6-diaminopyrimidine-4-thiol; sulfuric acid
• Synonyms: 2,4-Diamino-6-mercaptopyrimidine sulfate salt; 2,6-Diamino-4-pyrimidinethiol sulfate; 2,6-二氨基-4-巯基嘧啶硫酸盐; 2,4-二氨基-6-巯基嘧啶 硫酸盐

Database IDs

• CAS Number: 307496-37-3
• MDL Number: MFCD01863745
• PubChem SID: 162244540; 24874270
• PubChem CID: 16213803

CALCULATED PROPERTIES

• Acid pKa: 7.3416195
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27649534
• LogD (pH = 7.4): 0.03831057
• Log P: 0.35279182
• Molar Refractivity: 40.7059 cm^3
• Polarizability: 13.902522 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Impurities: <2 mol sulfate
• Empirical Formula (Hill Notation): C4H6N4S · H2SO4

DETAILS

Sigma Aldrich - 522384

Packaging
10 g in glass bottle