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

• ChemBase ID: 88049
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1c(nc(c(c1)C#N)N)SC
• Canonical SMILES: CSc1ncc(c(n1)N)C#N
• InChI: InChI=1S/C6H6N4S/c1-11-6-9-3-4(2-7)5(8)10-6/h3H,1H3,(H2,8,9,10)
• InChIKey: VYDHBDPZNLVELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-(methylthio)pyrimidine-5-carbonitrile; 4-Amino-5-cyano-2-(methylthio)pyrimidine; 4-Amino-2-(methylthio)pyrimidine-5-carbonitrile; 4-Amino-5-cyano-2-(methylthio)pyrimidine 97%; 4-氨基-2-(甲基硫代)嘧啶-5-腈

Database IDs

• CAS Number: 770-30-9
• MDL Number: MFCD00023237
• PubChem SID: 162075089
• PubChem CID: 295757

CALCULATED PROPERTIES

• Acid pKa: 18.118464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97815627
• LogD (pH = 7.4): 0.97836375
• Log P: 0.9783664
• Molar Refractivity: 46.1627 cm^3
• Polarizability: 16.451363 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-243°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%