[4-amino-2-(ethylsulfanyl)pyrimidin-5-yl]methanol

• ChemBase ID: 91972
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: n1c(nc(c(c1)CO)N)SCC
• Canonical SMILES: CCSc1ncc(c(n1)N)CO
• InChI: InChI=1S/C7H11N3OS/c1-2-12-7-9-3-5(4-11)6(8)10-7/h3,11H,2,4H2,1H3,(H2,8,9,10)
• InChIKey: AKLCDMLJYNYRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-amino-2-(ethylsulfanyl)pyrimidin-5-yl]methanol
• IUPAC Traditional name: [4-amino-2-(ethylsulfanyl)pyrimidin-5-yl]methanol
• Synonyms: 4-Amino-2-(ethylthio)-5-(hydroxymethyl)pyrimidine 98%

Database IDs

• CAS Number: 98432-26-9
• MDL Number: MFCD00090796
• PubChem SID: 162078670
• PubChem CID: 225433

CALCULATED PROPERTIES

• Acid pKa: 14.346867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37857646
• LogD (pH = 7.4): 0.6040703
• Log P: 0.6079504
• Molar Refractivity: 52.0548 cm^3
• Polarizability: 18.910797 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench