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CAS 887982-70-9 6-(1-Benzyl-1H-pyrazol-4-yl)-picolinic acid molecular structure lightbox
CAS RN: 887982-70-9

6-(1-Benzyl-1H-pyrazol-4-yl)-picolinic acid

  • Product code: SSC-200528
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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, 5g
  • 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 887982-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

887982-70-9 / 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

Standard CAS: 887982-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
887982-70-9
Multi CAS
Yes
Molecular Formula
C14F6H7NO2
Molecular Weight
335.200000
Exact Mass
335.038097
InChI
InChI=1S/C14H7F6NO2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)10-2-1-3-11(21-10)12(22)23/h1-6H,(H,22,23)
InChIKey
JGSFCKHPCIOJSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.64
TPSA
50.19

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4.1
Consensus LogP
4.18
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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