5-(methylsulfanyl)pyrazin-2-amine

• ChemBase ID: 239339
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1c(cnc(c1)SC)N
• Canonical SMILES: CSc1cnc(cn1)N
• InChI: InChI=1S/C5H7N3S/c1-9-5-3-7-4(6)2-8-5/h2-3H,1H3,(H2,6,7)
• InChIKey: IPBKLPYWVRTALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)pyrazin-2-amine
• IUPAC Traditional name: 5-(methylsulfanyl)pyrazin-2-amine
• Synonyms: 5-(methylsulfanyl)pyrazin-2-amine; 5-(METHYLTHIO)PYRAZIN-2-AMINE

Database IDs

• CAS Number: 251549-38-9
• MDL Number: MFCD08236691
• PubChem SID: 164295249
• PubChem CID: 21897222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5260526
• LogD (pH = 7.4): 0.52610654
• Log P: 0.5261072
• Molar Refractivity: 39.8305 cm^3
• Polarizability: 14.583615 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%; 98%