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

• ChemBase ID: 113196
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(nc2c([nH]1)cccc2)NCCO
• Canonical SMILES: OCCNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H11N3O/c13-6-5-10-9-11-7-3-1-2-4-8(7)12-9/h1-4,13H,5-6H2,(H2,10,11,12)
• InChIKey: FGPOQZOBPMSSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylamino)ethanol
• Synonyms: 2-(1H-Benzoimidazol-2-ylamino)-ethanol; 2-(2-Benzimidazolylamino)-1-ethanol; 2-(2-苯并咪唑基氨基)-1-乙醇

Database IDs

• CAS Number: 57262-38-1
• MDL Number: MFCD00159949
• PubChem SID: 162099246; 24880656
• PubChem CID: 583867

CALCULATED PROPERTIES

• Acid pKa: 12.417775
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4336026
• LogD (pH = 7.4): 0.5970393
• Log P: 0.7264301
• Molar Refractivity: 50.9279 cm^3
• Polarizability: 20.080767 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 184-188 °C(lit.)
• Partition Coefficient: 0.608

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H11N3O

DETAILS

Sigma Aldrich - 572721

Packaging
1 g in glass bottle