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CAS 112398-75-1 5-CHLORO-1-METHYLINDOLE molecular structure lightbox
CAS RN: 112398-75-1

5-CHLORO-1-METHYLINDOLE

  • Product code: SSC-012827
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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 112398-75-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

112398-75-1 / 5-chloro-1-methylindole

5-Chloro-1-methylindole | DTXSID30445985 | RefChem:302227

Standard CAS: 112398-75-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112398-75-1
Multi CAS
No
Molecular Formula
C9H8ClN
Molecular Weight
165.620000
Exact Mass
165.034527
SMILES
CN1C=CC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C9H8ClN/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,1H3
InChIKey
UAUJZFNYIBXEDG-UHFFFAOYSA-N
Synonyms
5-Chloro-1-methylindole DTXSID30445985 RefChem:302227 DTXCID70396806 5-chloro-1-methyl-1H-indole

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
1
Molar refractivity
47.93
TPSA
4.93

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.3
Consensus LogP
2.87
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

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

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