2H,3H-imidazo[1,5-a]pyridine-3-thione

• ChemBase ID: 240951
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: n12c(=S)[nH]cc1cccc2
• Canonical SMILES: S=c1[nH]cc2n1cccc2
• InChI: InChI=1S/C7H6N2S/c10-7-8-5-6-3-1-2-4-9(6)7/h1-5H,(H,8,10)
• InChIKey: IPOYUTJDAMAUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-imidazo[1,5-a]pyridine-3-thione
• IUPAC Traditional name: 2H-imidazo[1,5-a]pyridine-3-thione
• Synonyms: imidazo[1,5-a]pyridine-3(2H)-thione

Database IDs

• CAS Number: 76259-00-2
• MDL Number: MFCD00052489
• PubChem SID: 164296861
• PubChem CID: 737312

CALCULATED PROPERTIES

• Acid pKa: 10.143402
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.3893571
• LogD (pH = 7.4): 1.3886417
• Log P: 1.3893661
• Molar Refractivity: 47.5004 cm^3
• Polarizability: 17.169695 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%