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CAS 1864060-29-6 1-Methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic Acid molecular structure lightbox
CAS RN: 1864060-29-6

1-Methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic Acid

  • Product code: SSC-086495
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1864060-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1864060-29-6 / 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid

Standard CAS: 1864060-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1864060-29-6
Multi CAS
No
Molecular Formula
C13H10F3NO3
Molecular Weight
285.220000
Exact Mass
285.061278
SMILES
CN1C(=CC=C1C(=O)O)C2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C13H10F3NO3/c1-17-10(6-7-11(17)12(18)19)8-2-4-9(5-3-8)20-13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKey
FCPPVYPGZWXHHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.49
TPSA
51.46

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly 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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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