4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 65751
• Molecular Formular: C6H7N3OS
• Molecular Mass: 169.20428
• Monoisotopic Mass: 169.03098286
• SMILES: n1c(nc(c(c1)C=O)N)SC
• Canonical SMILES: CSc1ncc(c(n1)N)C=O
• InChI: InChI=1S/C6H7N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
• InChIKey: FGONQMFYFJRAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 770-31-0
• MDL Number: MFCD08669438
• PubChem SID: 162031490
• PubChem CID: 295769

CALCULATED PROPERTIES

• Acid pKa: 18.523785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4148762
• LogD (pH = 7.4): 1.4838132
• Log P: 1.4847726
• Molar Refractivity: 47.0251 cm^3
• Polarizability: 16.528883 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 380°C
• Density: 1.37

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%