CAS RN: 1021919-24-3
tert-Butyl 4-bromo-3-methyl-1H-pyrazole-1-carboxylate
- Product code: SSC-003464
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 | Shenzhen | Inquiry |
1021919-24-3 / tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate
tert-Butyl 4-bromo-3-methyl-1H-pyrazole-1-carboxylate | 1-BOC-4-Bromo-3-methylpyrazole | tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate
Basic Information
CAS
1021919-24-3
Multi CAS
No
Molecular Formula
C9H13BrN2O2
Molecular Weight
261.120000
Exact Mass
260.016040
SMILES
CC1=NN(C=C1Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C9H13BrN2O2/c1-6-7(10)5-12(11-6)8(13)14-9(2,3)4/h5H,1-4H3
InChIKey
LRPOLTGTSAIHRO-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-bromo-3-methyl-1H-pyrazole-1-carboxylate
1-BOC-4-Bromo-3-methylpyrazole
tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate
MFCD18434446
1H-Pyrazole-1-carboxylic acid, 4-bromo-3-methyl-, 1,1-dimethylethyl ester
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.3
TPSA
44.12
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.6
Consensus LogP
2.59
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-2.37
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
-
![CAS 1021919-30-1 3H-IMidazo[4,5-b]pyridine-3-carboxylicacid,6-broMo-,1,1-diMethylethylester molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3H-IMidazo[4,5-b]pyridine-3-carboxylicacid,6-broMo-,1,1-diMethylethylester
- CAS RN: 1021919-30-1
- Product Code: SSC-003465
-
TRANS-(4-HYDROXY-CYCLOHEXYLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER
- CAS RN: 1021919-45-8
- Product Code: starshine_CAS1021919-45-8
- Purity/Analytical method: >99.0%
-
3H-IMidazo[4,5-b]pyridine-3-carboxylic acid, 6-broMo-1,2-dihydro-2-oxo-, 1,1-diMethylethyl ester
- CAS RN: 1021919-65-2
- Product Code: SSC-003467
-
7-BroMo-3-(trifluoroMethyl)-[1,2,4]triazolo[4,3-a]pyridine
- CAS RN: 1021923-54-5
- Product Code: SSC-003468
-
Venlafaxine N-Oxide Impurity
- CAS RN: 1021933-95-8
- Product Code: starshine_CAS1021933-95-8
- Purity/Analytical method: >99.0%
-
(S)-O-Desmethyl Venlafaxine N-Oxide
- CAS RN: 1021934-03-1
- Product Code: starshine_CAS1021934-03-1
- Purity/Analytical method: >99.0%
![CAS 1021919-30-1 3H-IMidazo[4,5-b]pyridine-3-carboxylicacid,6-broMo-,1,1-diMethylethylester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1021919-30-1.gif)
![CAS 1021919-65-2 3H-IMidazo[4,5-b]pyridine-3-carboxylic acid, 6-broMo-1,2-dihydro-2-oxo-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1021919-65-2.gif)
![CAS 1021923-54-5 7-BroMo-3-(trifluoroMethyl)-[1,2,4]triazolo[4,3-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1021923-54-5.gif)
