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CAS 2250023-38-0 Ethyl 4-Bromo-5-chloro-1H-benzimidazole-2-carboxylate molecular structure lightbox
CAS RN: 2250023-38-0

Ethyl 4-Bromo-5-chloro-1H-benzimidazole-2-carboxylate

  • Product code: SSC-110016
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2250023-38-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

2250023-38-0 / ethyl 4-bromo-5-chloro-1H-benzimidazole-2-carboxylate

Standard CAS: 2250023-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2250023-38-0
Multi CAS
No
Molecular Formula
C10H8BrClN2O2
Molecular Weight
303.540000
Exact Mass
301.945770
SMILES
CCOC(=O)C1=NC2=C(N1)C=CC(=C2Br)Cl
InChI
InChI=1S/C10H8BrClN2O2/c1-2-16-10(15)9-13-6-4-3-5(12)7(11)8(6)14-9/h3-4H,2H2,1H3,(H,13,14)
InChIKey
PPGXAMHHSYQKIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.76
TPSA
54.98

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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