4-methoxy-6-(methylsulfanyl)-1,3,5-triazin-2-amine

• ChemBase ID: 84477
• Molecular Formular: C5H8N4OS
• Molecular Mass: 172.20822
• Monoisotopic Mass: 172.0418819
• SMILES: n1c(nc(nc1N)OC)SC
• Canonical SMILES: COc1nc(SC)nc(n1)N
• InChI: InChI=1S/C5H8N4OS/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3,(H2,6,7,8,9)
• InChIKey: JVXNIDYFWMDGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-methoxy-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 4-Methoxy-6-(methylthio)-1,3,5-triazin-2-amine; 2-Amino-4-methoxy-6-(methylthio)-1,3,5-triazine; 2-Amino-4-methoxy-6-(methylthio)-1,3,5-triazine; 4-methoxy-6-(methylthio)-1,3,5-triazin-2-amine; 2-氨基-4-甲氧基-6-(甲基硫代)-1,3,5-三嗪

Database IDs

• CAS Number: 30358-18-0
• MDL Number: MFCD00052779
• PubChem SID: 162071593
• PubChem CID: 35035

CALCULATED PROPERTIES

• Acid pKa: 15.102496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5331459
• LogD (pH = 7.4): 1.5337029
• Log P: 1.53371
• Molar Refractivity: 46.2821 cm^3
• Polarizability: 16.307064 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%