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23491-45-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:105464 http://www.chembase.cn/molecule-105464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
23491-45-4
EC Number
245-690-6
PubChem SID
162092348
PubChem CID
5491656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5491656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.627255  H Acceptors
H Donor LogD (pH = 5.5) 1.0494571 
LogD (pH = 7.4) 3.6265037  Log P 4.123655 
Molar Refractivity 146.5418 cm3 Polarizability 51.356815 Å3
Polar Surface Area 84.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Protect from light expand Show data source
RTECS
SM1140500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
R:40-36/37/38 expand Show data source
Safety Statements
S:22-26-36 expand Show data source
Grade
REAGENT expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02190304 external link
Trihydrochloride
Reagent Grade
Specific chromosome banding patterns
MP Biomedicals - 02194589 external link
Cell Culture Reagent
Trihydrochloride
Specific chromosome banding patterns

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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