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CAS 109882-27-1 5-[(2-Chloroethyl)(2-hydroxyethyl)aMino]-1-Methyl-1H-benziMidazole-2-butanoic Acid molecular structure lightbox
CAS RN: 109882-27-1

5-[(2-Chloroethyl)(2-hydroxyethyl)aMino]-1-Methyl-1H-benziMidazole-2-butanoic Acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260404 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS109882-27-1
  • Purity/Analytical Methods: >99.0%
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109882-27-1 / 4-[5-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

Hydroxy bendamustine | 5-[(2-CHLOROETHYL)(2-HYDROXYETHYL)AMINO]-1-METHYL-1H-BENZIMIDAZOLE-2-BUTANOIC ACID | EP861GFN77

Standard CAS: 109882-27-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109882-27-1
Multi CAS
No
Molecular Formula
C16H22ClN3O3
Molecular Weight
339.820000
Exact Mass
339.134969
SMILES
CN1C2=C(C=C(C=C2)N(CCO)CCCl)N=C1CCCC(=O)O
InChI
InChI=1S/C16H22ClN3O3/c1-19-14-6-5-12(20(8-7-17)9-10-21)11-13(14)18-15(19)3-2-4-16(22)23/h5-6,11,21H,2-4,7-10H2,1H3,(H,22,23)
InChIKey
PFTRYOMJJKBZKV-UHFFFAOYSA-N
Synonyms
Hydroxy bendamustine 5-[(2-CHLOROETHYL)(2-HYDROXYETHYL)AMINO]-1-METHYL-1H-BENZIMIDAZOLE-2-BUTANOIC ACID EP861GFN77 UNII-EP861GFN77 DES(2-chloroethyl)-(2-hydroxyethyl) bendamustine

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.31
TPSA
78.59

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H340 (50%): May cause genetic defects [Danger Germ cell mutagenicity] H341 (50%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H350 (50%): May cause cancer [Danger Carcinogenicity] H351 (50%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501

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