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CAS 554439-41-7 1-(2,6-DICHLORO-BENZYL)-3-METHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 554439-41-7

1-(2,6-DICHLORO-BENZYL)-3-METHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID

  • Product code: SSC-163368
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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 554439-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

554439-41-7 / 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid

Standard CAS: 554439-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
554439-41-7
Multi CAS
No
Molecular Formula
C14H10CL2N2O2S
Molecular Weight
341.200000
Exact Mass
339.984004
InChI
InChI=1S/C14H10Cl2N2O2S/c1-7-8-5-12(14(19)20)21-13(8)18(17-7)6-9-10(15)3-2-4-11(9)16/h2-5H,6H2,1H3,(H,19,20)
InChIKey
GJBQMJHARZRPFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.87
TPSA
55.12

LogP / Solubility

WLOGP
4.46
MLOGP
3.94
XLogP3
4.7
Consensus LogP
4.37
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
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)
-1.64

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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