3-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol dihydrochloride

• ChemBase ID: 30435
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCCO.Cl.Cl
• Canonical SMILES: OCCCc1nc2c(n1C)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-14-10-5-4-8(12)7-9(10)13-11(14)3-2-6-15;;/h4-5,7,15H,2-3,6,12H2,1H3;2*1H
• InChIKey: SDSAGCCUJUFNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: 3-(5-amino-1-methyl-1,3-benzodiazol-2-yl)propan-1-ol dihydrochloride
• Synonyms: 3-(5-Amino-1-methyl-1H-benzoimidazol-2-yl)-propan-1-ol dihydrochloride; 3-(5-amino-1-methyl-1H-benzo[d]imidazol-2-yl)propan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD03872213
• PubChem SID: 160993742
• PubChem CID: 45369801

CALCULATED PROPERTIES

• Acid pKa: 15.95817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.850977
• LogD (pH = 7.4): 0.13745406
• Log P: 0.48574474
• Molar Refractivity: 60.1629 cm^3
• Polarizability: 23.606398 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl