4-amino-2-sulfanylpyrimidine-5-carbaldehyde

• ChemBase ID: 275065
• Molecular Formular: C5H5N3OS
• Molecular Mass: 155.1777
• Monoisotopic Mass: 155.0153328
• SMILES: n1c(c(cnc1S)C=O)N
• Canonical SMILES: O=Cc1cnc(nc1N)S
• InChI: InChI=1S/C5H5N3OS/c6-4-3(2-9)1-7-5(10)8-4/h1-2H,(H3,6,7,8,10)
• InChIKey: ZBMSFARLXYLDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-sulfanylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-2-sulfanylpyrimidine-5-carbaldehyde
• Synonyms: 4-amino-2-sulfanylpyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD11044235
• PubChem SID: 164330975
• PubChem CID: 9855539

CALCULATED PROPERTIES

• Acid pKa: 8.771344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9495256
• LogD (pH = 7.4): 0.932367
• Log P: 0.9497626
• Molar Refractivity: 42.276 cm^3
• Polarizability: 14.699086 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%