CAS RN: 5775-89-3
1-ETHYL-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-165934
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 |
5775-89-3 / ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
Basic Information
CAS
5775-89-3
Multi CAS
Yes
Molecular Formula
BC8H11O2Rn2
Molecular Weight
247.090000
Exact Mass
246.000390
InChI
InChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
InChIKey
CVIBYCFOGAXTBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
51.6
TPSA
44.12
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
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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![CAS 5776-78-3 HEXANOICACID,6-[[6-[(6-AMINO-1-OXOHEXYL)AMINO]-1-OXOHEXYL]AMINO]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5776-78-3.gif)
