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109882-30-6 molecular structure
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4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid

ChemBase ID: 167488
Molecular Formular: C16H23N3O4
Molecular Mass: 321.37152
Monoisotopic Mass: 321.16885623
SMILES and InChIs

SMILES:
c1c(cc2c(c1)n(c(n2)CCCC(=O)O)C)N(CCO)CCO
Canonical SMILES:
OCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)O)CCO
InChI:
InChI=1S/C16H23N3O4/c1-18-14-6-5-12(19(7-9-20)8-10-21)11-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)
InChIKey:
XQMDIDKYVZPCNV-UHFFFAOYSA-N

Cite this record

CBID:167488 http://www.chembase.cn/molecule-167488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid
IUPAC Traditional name
4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}butanoic acid
Synonyms
5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic Acid
Dihydroxy Bendamustine
CAS Number
109882-30-6
PubChem SID
162261621
PubChem CID
13755672

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D446565 external link Add to cart
PubChem 13755672 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 13755672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9783764  LogD (pH = 7.4) -1.7640005 
Log P -1.0442375  Molar Refractivity 86.8134 cm3
Polarizability 34.03104 Å3 Polar Surface Area 98.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.376557 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D446565 external link
Dihydroxy Bendamustine is an impurity of Bendamustine (B132500).

REFERENCES

REFERENCES

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  • • Watson, E., et al.: J. Pharm. Sci., 74, 1283 (1985)
  • • Teichert, J., et al.: Cancer Chemother. Pharmacol., 59, 759 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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