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CAS 53995-78-1 ethyl 5,6-dichloro-1H-indole-2-carboxylate molecular structure lightbox
CAS RN: 53995-78-1

ethyl 5,6-dichloro-1H-indole-2-carboxylate

  • Product code: SSC-161466
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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: 5g
  • Available purity: ≥95%
  • 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 53995-78-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

53995-78-1 / ethyl 5,6-dichloro-1H-indole-2-carboxylate

Standard CAS: 53995-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53995-78-1
Multi CAS
No
Molecular Formula
C11H9CL2NO2
Molecular Weight
258.100000
Exact Mass
257.001034
InChI
InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)10-4-6-3-7(12)8(13)5-9(6)14-10/h3-5,14H,2H2,1H3
InChIKey
MDBCWFMQVCHGFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.28
TPSA
42.09

LogP / Solubility

WLOGP
3.65
MLOGP
3.22
XLogP3
4.4
Consensus LogP
3.76
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

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

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