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CAS 1531634-31-7 AF38469 molecular structure lightbox
CAS RN: 1531634-31-7

AF38469

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251108 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-062721
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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 1531634-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1531634-31-7 / 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid

Standard CAS: 1531634-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1531634-31-7
Multi CAS
No
Molecular Formula
C15H11F3N2O3
Molecular Weight
324.250000
Exact Mass
324.072177
SMILES
CC1=NC(=CC=C1)NC(=O)C2=C(C=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
InChIKey
JWCUSQCZMQIBMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.33
TPSA
79.29

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
2.8
Consensus LogP
3.04
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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