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CAS 1307233-94-8 Ethyl 3-(2-(Chloromethyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate molecular structure lightbox
CAS RN: 1307233-94-8

Ethyl 3-(2-(Chloromethyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260105 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINE857903
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1307233-94-8 / ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

Standard CAS: 1307233-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1307233-94-8
Multi CAS
No
Molecular Formula
C20H21ClN4O3
Molecular Weight
400.900000
Exact Mass
400.130218
SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CCl)C
InChI
InChI=1S/C20H21ClN4O3/c1-3-28-19(26)9-11-25(17-6-4-5-10-22-17)20(27)14-7-8-16-15(12-14)23-18(13-21)24(16)2/h4-8,10,12H,3,9,11,13H2,1-2H3
InChIKey
ATDFBDBECQOWSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
107.43
TPSA
77.32

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
2.3
Consensus LogP
2.85
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
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
Yes
Log Kp (skin permeation)
-2.82

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

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