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CAS 3543-74-6 5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester molecular structure lightbox
CAS RN: 3543-74-6

5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260421 250mg / 1g / 5g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS3543-74-6
  • Purity/Analytical Methods: >99.0%
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3543-74-6 / ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

Standard CAS: 3543-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3543-74-6
Multi CAS
No
Molecular Formula
C18H27N3O4
Molecular Weight
349.400000
Exact Mass
349.200156
InChI
InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
InChIKey
SJYOJVBTSZGDQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
96.67
TPSA
87.82

LogP / Solubility

WLOGP
1.25
MLOGP
1.12
XLogP3
1
Consensus LogP
1.12
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96

Drug-likeness / Medicinal Chemistry

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

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