CAS RN: 676348-40-6
3-(4-CHLORO-PYRAZOL-1-YLMETHYL)-BENZOIC ACID
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.20260224 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS676348-40-6
- Purity/Analytical Methods: >99.0%
676348-40-6 / 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid
Basic Information
CAS
676348-40-6
Multi CAS
No
Molecular Formula
C11H9CLN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
InChI
InChI=1S/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKey
AOAWWPBKFRBPEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.74
TPSA
55.12
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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