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CAS 1375064-58-6 Ethyl 3-BroMo-4-chloroindole-1-carboxylate molecular structure lightbox
CAS RN: 1375064-58-6

Ethyl 3-BroMo-4-chloroindole-1-carboxylate

  • Product code: SSC-047156
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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 1375064-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1375064-58-6 / ethyl 3-bromo-4-chloroindole-1-carboxylate

Standard CAS: 1375064-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1375064-58-6
Multi CAS
No
Molecular Formula
C11H9BrClNO2
Molecular Weight
302.550000
Exact Mass
300.950520
SMILES
CCOC(=O)N1C=C(C2=C1C=CC=C2Cl)Br
InChI
InChI=1S/C11H9BrClNO2/c1-2-16-11(15)14-6-7(12)10-8(13)4-3-5-9(10)14/h3-6H,2H2,1H3
InChIKey
NYAGQMWNCBEVIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
67.07
TPSA
31.23

LogP / Solubility

WLOGP
4.06
MLOGP
3.59
XLogP3
4
Consensus LogP
3.88
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68

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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