bis(pyrimidine-4,6-diamine) sulfuric acid hydrate

• ChemBase ID: 136982
• Molecular Formular: C8H16N8O5S
• Molecular Mass: 336.32824
• Monoisotopic Mass: 336.09643665
• SMILES: c1c(ncnc1N)N.c1c(ncnc1N)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ncnc(c1)N.Nc1ncnc(c1)N.O
• InChI: InChI=1S/2C4H6N4.H2O4S.H2O/c2*5-3-1-4(6)8-2-7-3;1-5(2,3)4;/h2*1-2H,(H4,5,6,7,8);(H2,1,2,3,4);1H2
• InChIKey: ZMRLIHKEUKNTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pyrimidine-4,6-diamine) sulfuric acid hydrate
• IUPAC Traditional name: bis(pyrimidine-4,6-diamine) sulfuric acid hydrate
• Synonyms: 4,6-Diaminopyrimidine hemisulfate salt monohydrate; 4,6-二氨基嘧啶 半硫酸盐 一水合物

Database IDs

• CAS Number: 207226-28-6
• MDL Number: MFCD00149655
• PubChem SID: 162231249
• PubChem CID: 54772454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.123213
• LogD (pH = 7.4): -0.77821755
• Log P: -0.4192014
• Molar Refractivity: 32.7501 cm^3
• Polarizability: 10.836205 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-244 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: C4H6N4· ½H2O4S · H2O