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CAS 153501-30-5 Ethyl5-bromo-3-hydroxy-1H-indole-2-carboxylate molecular structure lightbox
CAS RN: 153501-30-5

Ethyl5-bromo-3-hydroxy-1H-indole-2-carboxylate

  • Product code: SSC-062950
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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: ≥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 153501-30-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

153501-30-5 / ethyl 5-bromo-3-hydroxy-1H-indole-2-carboxylate

Standard CAS: 153501-30-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153501-30-5
Multi CAS
No
Molecular Formula
C11H10BrNO3
Molecular Weight
284.110000
Exact Mass
282.984410
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)O
InChI
InChI=1S/C11H10BrNO3/c1-2-16-11(15)9-10(14)7-5-6(12)3-4-8(7)13-9/h3-5,13-14H,2H2,1H3
InChIKey
YULOKRNQEYIONX-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
3
H-bond donors
2
Molar refractivity
63.62
TPSA
62.32

LogP / Solubility

WLOGP
2.81
MLOGP
2.49
XLogP3
3.5
Consensus LogP
2.93
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-2.46

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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