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

• ChemBase ID: 11070
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(nc2c(n1C)cccc2)NCCO
• Canonical SMILES: OCCNc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H13N3O/c1-13-9-5-3-2-4-8(9)12-10(13)11-6-7-14/h2-5,14H,6-7H2,1H3,(H,11,12)
• InChIKey: AGVCWRQUNMNVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57262-39-2
• MDL Number: MFCD01136088
• PubChem SID: 160974377
• PubChem CID: 2772787

CALCULATED PROPERTIES

• Acid pKa: 15.583468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14032957
• LogD (pH = 7.4): 0.8531543
• Log P: 0.9501062
• Molar Refractivity: 55.8246 cm^3
• Polarizability: 21.84316 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%