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CAS 174274-85-2 2-tert-butyl-5-nitro-1H-indole molecular structure lightbox
CAS RN: 174274-85-2

2-tert-butyl-5-nitro-1H-indole

  • Product code: SSC-076470
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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
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 174274-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

174274-85-2 / 2-tert-butyl-5-nitro-1H-indole

Standard CAS: 174274-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174274-85-2
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
CC(C)(C)C1=CC2=C(N1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O2/c1-12(2,3)11-7-8-6-9(14(15)16)4-5-10(8)13-11/h4-7,13H,1-3H3
InChIKey
KWEGNNIENUBTCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.65
TPSA
58.93

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly 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)
-1.66

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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