bis(5,6-diaminopyrimidin-4-ol); sulfuric acid

• ChemBase ID: 77951
• Molecular Formular: C8H14N8O6S
• Molecular Mass: 350.31176
• Monoisotopic Mass: 350.07570121
• SMILES: n1c(c(c(nc1)N)N)O.n1c(c(c(nc1)N)N)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1c(N)ncnc1O.Nc1c(N)ncnc1O
• InChI: InChI=1S/2C4H6N4O.H2O4S/c2*5-2-3(6)7-1-8-4(2)9;1-5(2,3)4/h2*1H,5H2,(H3,6,7,8,9);(H2,1,2,3,4)
• InChIKey: SVJZVGHPJPXEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5,6-diaminopyrimidin-4-ol); sulfuric acid
• IUPAC Traditional name: bis(5,6-diaminopyrimidin-4-ol); sulfuric acid
• Synonyms: 5,6-Diamino-4-pyrimidinol hemisulfate salt; 5,6-Diamino-4-pyrimidinone hemisulfate salt; 4,5-Diamino-6-hydroxypyrimidine hemisulfate salt; 5,6-Diaminopyrimidin-4-ol hemisulphate; 4,5-Diamino-6-hydroxypyrimidine hemisulphate; 5,6-二氨基-4-嘧啶酮 半硫酸盐; 5,6-二氨基-4-嘧啶醇 半硫酸盐; 4,5-二氨基-6-羟基嘧啶 半硫酸盐

Database IDs

• CAS Number: 102783-18-6
• MDL Number: MFCD00070410
• Beilstein Number: 3771022
• PubChem SID: 24893572; 162042792
• PubChem CID: 16219216

CALCULATED PROPERTIES

• Acid pKa: 13.094067
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7228647
• LogD (pH = 7.4): -0.72276884
• Log P: -0.7227667
• Molar Refractivity: 34.731 cm^3
• Polarizability: 11.511085 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C8H12N8O2 · H2SO4

DETAILS

Sigma Aldrich - D19303

Packaging
1, 5 g in glass bottle