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CAS 479552-81-3 1-tert-Butyl-6-methyl-3-bromo-1H-indole-1,6-dicarboxylate molecular structure lightbox
CAS RN: 479552-81-3

1-tert-Butyl-6-methyl-3-bromo-1H-indole-1,6-dicarboxylate

  • Product code: SSC-154932
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 479552-81-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry
10g ≥95% 2 In Stock Shanghai Inquiry
25g ≥95% 2 In Stock Shanghai Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

479552-81-3 / 1-O-tert-butyl 6-O-methyl 3-bromoindole-1,6-dicarboxylate

Standard CAS: 479552-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
479552-81-3
Multi CAS
No
Molecular Formula
BC15H16O4Rn
Molecular Weight
354.200000
Exact Mass
353.026270
InChI
InChI=1S/C15H16BrNO4/c1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4/h5-8H,1-4H3
InChIKey
QGSWCWANVQUOBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
82.61
TPSA
57.53

LogP / Solubility

WLOGP
3.97
MLOGP
3.52
XLogP3
3.8
Consensus LogP
3.76
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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
Yes
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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