2-{2-[(methylamino)methyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol dihydrochloride

• ChemBase ID: 239077
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: n1c(n(c2c1cccc2)CCO)CNC.Cl.Cl
• Canonical SMILES: OCCn1c(CNC)nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-12-8-11-13-9-4-2-3-5-10(9)14(11)6-7-15;;/h2-5,12,15H,6-8H2,1H3;2*1H
• InChIKey: VWBHRBQPAGSRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(methylamino)methyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{2-[(methylamino)methyl]-1,3-benzodiazol-1-yl}ethanol dihydrochloride
• Synonyms: 2-{2-[(methylamino)methyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD22378675
• PubChem SID: 164294987
• PubChem CID: 71756325

CALCULATED PROPERTIES

• Acid pKa: 15.453798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1998777
• LogD (pH = 7.4): -0.47646135
• Log P: 0.42459333
• Molar Refractivity: 58.7325 cm^3
• Polarizability: 24.089403 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.119

Product Information

• Purity: 95%