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CAS 219552-64-4 tert-butyl 6-nitro-1H-indole-1-carboxylate molecular structure lightbox
CAS RN: 219552-64-4

tert-butyl 6-nitro-1H-indole-1-carboxylate

  • Product code: SSC-105598
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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: 10g
  • Available purity: ＞97%
  • 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 219552-64-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry

219552-64-4 / tert-butyl 6-nitroindole-1-carboxylate

Standard CAS: 219552-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219552-64-4
Multi CAS
No
Molecular Formula
C13H14N2O4
Molecular Weight
262.260000
Exact Mass
262.095357
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-7-6-9-4-5-10(15(17)18)8-11(9)14/h4-8H,1-3H3
InChIKey
MQRWVUYQAKQBPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
70.22
TPSA
74.37

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-1.95

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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