CAS RN: 595610-40-5
3-(4-CHLOROPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-168064
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
595610-40-5 / ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
Basic Information
CAS
595610-40-5
Multi CAS
Yes
Molecular Formula
C12H11CLN2O2
Molecular Weight
250.680000
Exact Mass
250.050905
InChI
InChI=1S/C12H11ClN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKey
AAXKEDUSKXDFJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.99
TPSA
54.98
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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)
-2.19
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
-
3-(4-METHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
- CAS RN: 595610-41-6
- Product Code: SSC-168065
-
5-(3-CHLOROPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID
- CAS RN: 595610-50-7
- Product Code: SSC-168066
-
1H-Pyrazole-3-carboxylic acid, 5-(phenylMethyl)-
- CAS RN: 595610-51-8
- Product Code: SSC-168067
-
Lepidiline A
- CAS RN: 596093-98-0
- Product Code: starshine_CAS596093-98-0
- Purity/Analytical method: >99.0%
-
4-(difluoromethyl)-N-hydroxybenzimidoyl chloride
- CAS RN: 596095-16-8
- Product Code: starshine_CAS596095-16-8
- Purity/Analytical method: >99.0%
-
1,4-Anhydro-2,3-O-isopropylidene-4-thio-D-ribitol
- CAS RN: 596103-06-9
- Product Code: starshine_CAS596103-06-9
- Purity/Analytical method: >99.0%
