2-(1H-1,3-benzodiazol-2-ylsulfanyl)aniline hydrochloride

• ChemBase ID: 232290
• Molecular Formular: C13H12ClN3S
• Molecular Mass: 277.77248
• Monoisotopic Mass: 277.04404608
• SMILES: c1(nc2c([nH]1)cccc2)Sc1c(N)cccc1.Cl
• Canonical SMILES: Nc1ccccc1Sc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C13H11N3S.ClH/c14-9-5-1-4-8-12(9)17-13-15-10-6-2-3-7-11(10)16-13;/h1-8H,14H2,(H,15,16);1H
• InChIKey: QKUCHIOJLGVHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)aniline hydrochloride
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)aniline hydrochloride
• Synonyms: 2-(1H-benzimidazol-2-ylthio)aniline hydrochloride

Database IDs

• CAS Number: 69104-73-0
• MDL Number: MFCD07285876
• PubChem SID: 164288200
• PubChem CID: 16196928

CALCULATED PROPERTIES

• Acid pKa: 10.158994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2903664
• LogD (pH = 7.4): 3.3027458
• Log P: 3.3035774
• Molar Refractivity: 71.8263 cm^3
• Polarizability: 28.480724 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.256

Product Information

• Purity: 95%
• Salt Data: HCl