CAS RN: 192702-24-2
methyl 5-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylate
- Product code: SSC-090132
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: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
192702-24-2 / methyl 3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxylate
Basic Information
CAS
192702-24-2
Multi CAS
No
Molecular Formula
C11H8Cl2N2O2
Molecular Weight
271.100000
Exact Mass
269.996283
SMILES
COC(=O)C1=CC(=NN1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C11H8Cl2N2O2/c1-17-11(16)10-5-9(14-15-10)6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H,14,15)
InChIKey
KINFFVOVDYZUSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.38
TPSA
54.98
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.3
Consensus LogP
3.09
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
SR 144528
- CAS RN: 192703-06-3
- Product Code: starshine_CAS192703-06-3
- Purity/Analytical method: >99.0%
-
-
-
-
