4-methyl-6-phenylpyrimidine-2-thiol

• ChemBase ID: 57363
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1c(nc(cc1c1ccccc1)C)S
• Canonical SMILES: Cc1nc(S)nc(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2S/c1-8-7-10(13-11(14)12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
• InChIKey: LWQVDRQQNNUJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-phenylpyrimidine-2-thiol
• IUPAC Traditional name: 4-methyl-6-phenylpyrimidine-2-thiol
• Synonyms: 4-Methyl-6-phenylpyrimidine-2-thiol

Database IDs

• CAS Number: 27955-44-8
• MDL Number: MFCD00728444
• PubChem SID: 162062126
• PubChem CID: 735996

CALCULATED PROPERTIES

• Acid pKa: 9.758688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9860766
• LogD (pH = 7.4): 2.9843476
• Log P: 2.9861746
• Molar Refractivity: 60.0338 cm^3
• Polarizability: 24.387571 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210°C
• Hydrophobicity(logP): 3.286

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%