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CAS 249608-77-3 tert-butyl 2-bromo-1H-indole-1-carboxylate molecular structure lightbox
CAS RN: 249608-77-3

tert-butyl 2-bromo-1H-indole-1-carboxylate

  • Product code: SSC-120294
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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 249608-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

249608-77-3 / tert-butyl 2-bromoindole-1-carboxylate

Standard CAS: 249608-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
249608-77-3
Multi CAS
No
Molecular Formula
C13H14BrNO2
Molecular Weight
296.160000
Exact Mass
295.020790
SMILES
CC(C)(C)OC(=O)N1C2=CC=CC=C2C=C1Br
InChI
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-10-7-5-4-6-9(10)8-11(15)14/h4-8H,1-3H3
InChIKey
YUMOIDXWAKVCJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.27
TPSA
31.23

LogP / Solubility

WLOGP
4.19
MLOGP
3.7
XLogP3
4.3
Consensus LogP
4.06
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

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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