4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol hydrochloride

• ChemBase ID: 105464
• Molecular Formular: C25H25ClN6O
• Molecular Mass: 460.9586
• Monoisotopic Mass: 460.17783713
• SMILES: Cl.CN1CCN(CC1)c1ccc2[nH]c(nc2c1)c1ccc2[nH]c(nc2c1)c1ccc(O)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C25H24N6O.ClH/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);1H
• InChIKey: UDJDXLXTHZQAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol hydrochloride
• IUPAC Traditional name: 4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol hydrochloride
• Synonyms: Hoechst #33258; 2-[2-(4-Hydroxyphenyl)-6-benzimidazoyl]-6-[1-methyl-4-piperazyl]benzimidazole; bis-BENZIMIDE H-33258 TRIHYDROCHLORIDE

Database IDs

• CAS Number: 23491-45-4
• EC Number: 245-690-6
• PubChem SID: 162092348
• PubChem CID: 5491656

CALCULATED PROPERTIES

• Acid pKa: 9.627255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0494571
• LogD (pH = 7.4): 3.6265037
• Log P: 4.123655
• Molar Refractivity: 146.5418 cm^3
• Polarizability: 51.356815 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: SM1140500
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:40-36/37/38
• Safety Statements: S:22-26-36

Product Information

• Grade: REAGENT

DETAILS

MP Biomedicals - 02190304

Trihydrochloride
Reagent Grade
Specific chromosome banding patterns

MP Biomedicals - 02194589

Cell Culture Reagent
Trihydrochloride
Specific chromosome banding patterns

REFERENCES

• Hilwig, J. and Gropp, A., Exp. Res. , 75 : 122-126, (1972).