CAS RN: 912569-61-0
3-(1-Methylpyrazol-3-yl)benzyl chloride
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250716 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS912569-61-0
- Purity/Analytical Methods: >99.0%
912569-61-0 / 3-[3-(chloromethyl)phenyl]-1-methylpyrazole
Basic Information
CAS
912569-61-0
Multi CAS
No
Molecular Formula
C11H11CLN2
Molecular Weight
206.670000
Exact Mass
206.061076
InChI
InChI=1S/C11H11ClN2/c1-14-6-5-11(13-14)10-4-2-3-9(7-10)8-12/h2-7H,8H2,1H3
InChIKey
XEIKNZPKJWESHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.2
TPSA
17.82
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
2.3
Consensus LogP
2.54
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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