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CAS 914349-33-0 1-Boc-3-bromo-4-chloroindole molecular structure lightbox
CAS RN: 914349-33-0

1-Boc-3-bromo-4-chloroindole

  • Product code: SSC-204551
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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 914349-33-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

914349-33-0 / tert-butyl 3-bromo-4-chloroindole-1-carboxylate

Standard CAS: 914349-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914349-33-0
Multi CAS
No
Molecular Formula
C13H13BRCLNO2
Molecular Weight
330.600000
Exact Mass
328.981820
InChI
InChI=1S/C13H13BrClNO2/c1-13(2,3)18-12(17)16-7-8(14)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3
InChIKey
WBLBNWKEFLCKSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.28
TPSA
31.23

LogP / Solubility

WLOGP
4.84
MLOGP
4.28
XLogP3
4.6
Consensus LogP
4.57
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
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)
-1.3

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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