2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol

• ChemBase ID: 12563
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1cc2c(cc1OCC)nc([nH]2)NCCO
• Canonical SMILES: OCCNc1nc2c([nH]1)ccc(c2)OCC
• InChI: InChI=1S/C11H15N3O2/c1-2-16-8-3-4-9-10(7-8)14-11(13-9)12-5-6-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13,14)
• InChIKey: WBOZZYVRQGMWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)amino]ethanol
• Synonyms: 2-(5-Ethoxy-1H-benzoimidazol-2-ylamino)-ethanol

Database IDs

• CAS Number: 121477-79-0
• MDL Number: MFCD00965581
• PubChem SID: 160975870
• PubChem CID: 651466

CALCULATED PROPERTIES

• Acid pKa: 12.738057
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3883967
• LogD (pH = 7.4): 0.6308465
• Log P: 0.9255668
• Molar Refractivity: 62.1397 cm^3
• Polarizability: 24.43268 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false