2-methylquinazoline-4-thiol

• ChemBase ID: 237606
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1c(c2c(nc1C)cccc2)S
• Canonical SMILES: Cc1nc2ccccc2c(n1)S
• InChI: InChI=1S/C9H8N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
• InChIKey: MPFMDBDLIURSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinazoline-4-thiol
• IUPAC Traditional name: 2-methylquinazoline-4-thiol
• Synonyms: 2-methylquinazoline-4-thiol

Database IDs

• CAS Number: 6484-28-2
• MDL Number: MFCD01219544
• PubChem SID: 164293516
• PubChem CID: 727351

CALCULATED PROPERTIES

• Acid pKa: 7.8689513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6449819
• LogD (pH = 7.4): 2.525118
• Log P: 2.6468916
• Molar Refractivity: 51.7482 cm^3
• Polarizability: 20.91593 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%