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CAS 2121512-67-0 1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole molecular structure lightbox
CAS RN: 2121512-67-0

1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole

  • Product code: SSC-101335
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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: ＞97%
  • 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 2121512-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

2121512-67-0 / 2-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 2121512-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121512-67-0
Multi CAS
No
Molecular Formula
C12H17BFNO3
Molecular Weight
253.080000
Exact Mass
253.128552
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)F)OC
InChI
InChI=1S/C12H17BFNO3/c1-11(2)12(3,4)18-13(17-11)8-6-9(16-5)10(14)15-7-8/h6-7H,1-5H3
InChIKey
TYGZKUXVMVFWCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
66.46
TPSA
40.58

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.53
Consensus LogP
1.47
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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