2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 261403
• Molecular Formular: C11H15Cl2N3O
• Molecular Mass: 276.1623
• Monoisotopic Mass: 275.05921748
• SMILES: n1c([nH]c2c1cc(N)cc2)C1OCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C1CCCO1.Cl.Cl
• InChI: InChI=1S/C11H13N3O.2ClH/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10;;/h3-4,6,10H,1-2,5,12H2,(H,13,14);2*1H
• InChIKey: AYAWZRWGBMNCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912879
• PubChem SID: 164317313
• PubChem CID: 45791791

CALCULATED PROPERTIES

• Acid pKa: 12.066285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29005533
• LogD (pH = 7.4): 0.97152054
• Log P: 0.997275
• Molar Refractivity: 57.8493 cm^3
• Polarizability: 23.106728 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%