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CAS 103858-54-4 RARECHEM AL BI 0374 molecular structure lightbox
CAS RN: 103858-54-4

RARECHEM AL BI 0374

  • Product code: SSC-005488
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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 103858-54-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

103858-54-4 / ethyl 5-bromo-1H-indole-3-carboxylate

ethyl 5-bromo-1H-indole-3-carboxylate | Ethyl 5-Bromoindole-3-carboxylate | MFCD06204440

Standard CAS: 103858-54-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103858-54-4
Multi CAS
No
Molecular Formula
C11H10BrNO2
Molecular Weight
268.110000
Exact Mass
266.989490
SMILES
CCOC(=O)C1=CNC2=C1C=C(C=C2)Br
InChI
InChI=1S/C11H10BrNO2/c1-2-15-11(14)9-6-13-10-4-3-7(12)5-8(9)10/h3-6,13H,2H2,1H3
InChIKey
ADKGKNXUVQJLHW-UHFFFAOYSA-N
Synonyms
ethyl 5-bromo-1H-indole-3-carboxylate Ethyl 5-Bromoindole-3-carboxylate MFCD06204440 5-bromo-1H-indole-3-carboxylic acid ethyl ester SCHEMBL5739049

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.96
TPSA
42.09

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3.7
Consensus LogP
3.18
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.15

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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