2-(thiophen-2-yl)-1H-1,3-benzodiazol-5-amine hydrochloride

• ChemBase ID: 261826
• Molecular Formular: C11H10ClN3S
• Molecular Mass: 251.7352
• Monoisotopic Mass: 251.02839602
• SMILES: c1(nc2c([nH]1)ccc(c2)N)c1sccc1.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1cccs1.Cl
• InChI: InChI=1S/C11H9N3S.ClH/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10;/h1-6H,12H2,(H,13,14);1H
• InChIKey: TTZYLWOFIZGZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1H-1,3-benzodiazol-5-amine hydrochloride
• IUPAC Traditional name: 2-(thiophen-2-yl)-1H-1,3-benzodiazol-5-amine hydrochloride
• Synonyms: 2-(thiophen-2-yl)-1H-1,3-benzodiazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD12913001
• PubChem SID: 164317736
• PubChem CID: 45791910

CALCULATED PROPERTIES

• Acid pKa: 11.687217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6535251
• LogD (pH = 7.4): 2.215721
• Log P: 2.2324963
• Molar Refractivity: 71.6604 cm^3
• Polarizability: 24.731842 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%