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CAS 800401-70-1 Ethyl 5-bromo-1H-pyrrolo-[2,3-c]-pyridine-2-carboxylate molecular structure lightbox
CAS RN: 800401-70-1

Ethyl 5-bromo-1H-pyrrolo-[2,3-c]-pyridine-2-carboxylate

  • Product code: SSC-189056
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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: 0.25g
  • 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 800401-70-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

800401-70-1 / ethyl 5-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

Standard CAS: 800401-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
800401-70-1
Multi CAS
No
Molecular Formula
BC10H9O2Rn2
Molecular Weight
269.090000
Exact Mass
267.984740
InChI
InChI=1S/C10H9BrN2O2/c1-2-15-10(14)7-3-6-4-9(11)12-5-8(6)13-7/h3-5,13H,2H2,1H3
InChIKey
INZFCWYCQKQUMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.75
TPSA
54.98

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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