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CAS 1368361-22-1 1-Methyl-5-(Trifluoromethyl)-1H-Pyrrole-2-Carboxylic Acid molecular structure lightbox
CAS RN: 1368361-22-1

1-Methyl-5-(Trifluoromethyl)-1H-Pyrrole-2-Carboxylic Acid

  • Product code: SSC-046011
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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 1368361-22-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1368361-22-1 / 1-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

Standard CAS: 1368361-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1368361-22-1
Multi CAS
No
Molecular Formula
C7H6F3NO2
Molecular Weight
193.120000
Exact Mass
193.035063
SMILES
CN1C(=CC=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C7H6F3NO2/c1-11-4(6(12)13)2-3-5(11)7(8,9)10/h2-3H,1H3,(H,12,13)
InChIKey
BWPFELYNSHMVHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.37
TPSA
42.23

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.66

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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