![CAS 851204-35-8 1-[[5-Bromo-2-[[(2,4-dichlorophenyl)methyl]oxy]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/851204-35-8.gif)
CAS RN: 851204-35-8
1-[[5-Bromo-2-[[(2,4-dichlorophenyl)methyl]oxy]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260220 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS851204-35-8
- Purity/Analytical Methods: >99.0%
851204-35-8 / 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
Basic Information
CAS
851204-35-8
Multi CAS
No
Molecular Formula
C19H15BRCL2N2O3
Molecular Weight
470.100000
Exact Mass
467.964310
InChI
InChI=1S/C19H15BrCl2N2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKey
XBECMWNKXTURNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
107.96
TPSA
64.35
LogP / Solubility
WLOGP
5.59
MLOGP
4.95
XLogP3
5.5
Consensus LogP
5.35
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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