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CAS 123604-27-3 4-NITROINDOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 123604-27-3

4-NITROINDOLE-3-CARBOXYLIC ACID

  • Product code: SSC-027337
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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 123604-27-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

123604-27-3 / 4-nitro-1H-indole-3-carboxylic acid

Standard CAS: 123604-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123604-27-3
Multi CAS
No
Molecular Formula
C9H6N2O4
Molecular Weight
206.150000
Exact Mass
206.032757
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CN2)C(=O)O
InChI
InChI=1S/C9H6N2O4/c12-9(13)5-4-10-6-2-1-3-7(8(5)6)11(14)15/h1-4,10H,(H,12,13)
InChIKey
BYWPORVVGREGBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.91
TPSA
96.23

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

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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