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CAS 120716-95-2 3-(Carboxymethyl)-5-chloro-1H-indole-2-carboxylic acid molecular structure lightbox
CAS RN: 120716-95-2

3-(Carboxymethyl)-5-chloro-1H-indole-2-carboxylic acid

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250115 100mg In stock Shanghai Inquiry
Batchno.20260408 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260403 250mg In stock Shanghai Inquiry
  • Product code: SSC-021876
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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: 0.1g
  • 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 120716-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

120716-95-2 / 3-(carboxymethyl)-5-chloro-1H-indole-2-carboxylic acid

3-(carboxymethyl)-5-chloro-1H-indole-2-carboxylic acid | MFCD00897388 | 1H-Indole-3-acetic acid, 2-carboxy-5-chloro-

Standard CAS: 120716-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120716-95-2
Multi CAS
No
Molecular Formula
C11H8ClNO4
Molecular Weight
253.640000
Exact Mass
253.014185
SMILES
C1=CC2=C(C=C1Cl)C(=C(N2)C(=O)O)CC(=O)O
InChI
InChI=1S/C11H8ClNO4/c12-5-1-2-8-6(3-5)7(4-9(14)15)10(13-8)11(16)17/h1-3,13H,4H2,(H,14,15)(H,16,17)
InChIKey
LRXDFQDRJSDXHF-UHFFFAOYSA-N
Synonyms
3-(carboxymethyl)-5-chloro-1H-indole-2-carboxylic acid MFCD00897388 1H-Indole-3-acetic acid, 2-carboxy-5-chloro- C11H8ClNO4 CHEMBL23930

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
61.61
TPSA
90.39

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
2
Consensus LogP
2.02
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

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

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