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

• ChemBase ID: 261326
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: c1(nc2c([nH]1)ccc(c2)N)c1occc1.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccco1.Cl
• InChI: InChI=1S/C11H9N3O.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: YRYZAWXRQJGIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912857
• PubChem SID: 164317236
• PubChem CID: 45791770

CALCULATED PROPERTIES

• Acid pKa: 11.0552225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2594672
• LogD (pH = 7.4): 1.5110027
• Log P: 1.515595
• Molar Refractivity: 67.1614 cm^3
• Polarizability: 22.941568 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%