CAS RN: 2158267-87-7
Isoquinoline, 4-bromo-6-(difluoromethyl)-7-(1-methyl-1H-pyrazol-4-yl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260208 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2158267-87-7
- Purity/Analytical Methods: >99.0%
2158267-87-7 / 4-bromo-6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)isoquinoline
Basic Information
CAS
2158267-87-7
Multi CAS
No
Molecular Formula
C14H10BrF2N3
Molecular Weight
338.150000
Exact Mass
337.002620
SMILES
CN1C=C(C=N1)C2=C(C=C3C(=C2)C=NC=C3Br)C(F)F
InChI
InChI=1S/C14H10BrF2N3/c1-20-7-9(5-19-20)10-2-8-4-18-6-13(15)11(8)3-12(10)14(16)17/h2-7,14H,1H3
InChIKey
GGOWKGWDVSXOHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.6
TPSA
30.71
LogP / Solubility
WLOGP
4.34
MLOGP
3.83
XLogP3
3.4
Consensus LogP
3.86
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
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)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2158302-03-3 tert-butyl (S)-4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-yl)-2-chloro-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2158302-03-3.png)
