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CAS 554439-46-2 1-(4-FLUORO-BENZYL)-3-METHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 554439-46-2

1-(4-FLUORO-BENZYL)-3-METHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID

  • Product code: SSC-163369
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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 554439-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

554439-46-2 / 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid

Standard CAS: 554439-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
554439-46-2
Multi CAS
No
Molecular Formula
C14FH11N2O2S
Molecular Weight
290.310000
Exact Mass
290.052527
InChI
InChI=1S/C14H11FN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19)
InChIKey
XZHXFMZSEHQSBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.81
TPSA
55.12

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.15

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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