CAS RN: 475561-75-2
tert-Butyl 3-bromo-1H-pyrrole-1-carboxylate
- Product code: SSC-154531
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 |
475561-75-2 / tert-butyl 3-bromopyrrole-1-carboxylate
Basic Information
CAS
475561-75-2
Multi CAS
No
Molecular Formula
BC9H12O2Rn
Molecular Weight
246.100000
Exact Mass
245.005140
InChI
InChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-6H,1-3H3
InChIKey
CUBWQHBOCOJUCM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.76
TPSA
31.23
LogP / Solubility
WLOGP
3.03
MLOGP
2.68
XLogP3
2.6
Consensus LogP
2.77
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
1H-Pyrrole-2-carboxylicacid,4-fluoro-,methylester(9CI)
- CAS RN: 475561-89-8
- Product Code: SSC-154532
-
-
-
1H-Indol-7-ol,1-methyl-(9CI)
- CAS RN: 475577-33-4
- Product Code: starshine_CAS475577-33-4
- Purity/Analytical method: >99.0%
-
-
2,3-DIMETHOXY-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE
- CAS RN: 475638-35-8
- Product Code: starshine_CAS475638-35-8
- Purity/Analytical method: >99.0%
![CAS 475638-35-8 2,3-DIMETHOXY-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8132013.gif)