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CAS 23967-44-4 4-chloro-1-methyl-1H-indole-2-carboxylic acid molecular structure lightbox
CAS RN: 23967-44-4

4-chloro-1-methyl-1H-indole-2-carboxylic acid

  • Product code: SSC-116940
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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 23967-44-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

23967-44-4 / 4-chloro-1-methylindole-2-carboxylic acid

Standard CAS: 23967-44-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23967-44-4
Multi CAS
No
Molecular Formula
C10H8ClNO2
Molecular Weight
209.630000
Exact Mass
209.024356
SMILES
CN1C2=C(C=C1C(=O)O)C(=CC=C2)Cl
InChI
InChI=1S/C10H8ClNO2/c1-12-8-4-2-3-7(11)6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
VGCZPBOQBLXWRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.89
TPSA
42.23

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.2

Drug-likeness / Medicinal Chemistry

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

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