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CAS 21898-65-7 2-TRICHLOROACETYL-1-METHYLPYRROLE molecular structure lightbox
CAS RN: 21898-65-7

2-TRICHLOROACETYL-1-METHYLPYRROLE

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260502 100g In stock Shanghai Inquiry
Batchno.20260331 1g In stock Shanghai Inquiry
Batchno.20260216 1g / 5g / 25g Out of stock 8-10 business days Inquiry
Batchno.20250629 25g In stock Shanghai, Tianjin Inquiry
Batchno.20250412 5g In stock Shanghai Inquiry
  • Product code: SSC-105423
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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: 5g
  • Available purity: ＞97%
  • 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 21898-65-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

21898-65-7 / 2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone

Standard CAS: 21898-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21898-65-7
Multi CAS
No
Molecular Formula
C7H6Cl3NO
Molecular Weight
226.500000
Exact Mass
224.951497
SMILES
CN1C=CC=C1C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H6Cl3NO/c1-11-4-2-3-5(11)6(12)7(8,9)10/h2-4H,1H3
InChIKey
LWGNISUGCOYWRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.03
TPSA
22

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

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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