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CAS 303041-88-5 4-BROMO-3-FORMYLINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 303041-88-5

4-BROMO-3-FORMYLINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-134365
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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 303041-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

303041-88-5 / tert-butyl 4-bromo-3-formylindole-1-carboxylate

Standard CAS: 303041-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
303041-88-5
Multi CAS
No
Molecular Formula
BC14H14O3Rn
Molecular Weight
324.170000
Exact Mass
323.015710
InChI
InChI=1S/C14H14BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-8H,1-3H3
InChIKey
URXQJQRVBNAQDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
76.66
TPSA
48.3

LogP / Solubility

WLOGP
4
MLOGP
3.53
XLogP3
3.4
Consensus LogP
3.64
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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