4-(pyridin-2-ylsulfanyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 268010
• Molecular Formular: C12H12ClN3S
• Molecular Mass: 265.76178
• Monoisotopic Mass: 265.04404608
• SMILES: C(=N)(c1ccc(Sc2ncccc2)cc1)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)Sc1ccccn1.Cl
• InChI: InChI=1S/C12H11N3S.ClH/c13-12(14)9-4-6-10(7-5-9)16-11-3-1-2-8-15-11;/h1-8H,(H3,13,14);1H
• InChIKey: KOMBHXJATPGCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-ylsulfanyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(pyridin-2-ylsulfanyl)benzenecarboximidamide hydrochloride
• Synonyms: 4-(pyridin-2-ylsulfanyl)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD16547701
• PubChem SID: 164323920
• PubChem CID: 47003193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.043435458
• LogD (pH = 7.4): 0.05935704
• Log P: 2.4592488
• Molar Refractivity: 78.5712 cm^3
• Polarizability: 25.768282 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%