![CAS 1207625-13-5 2-Bromo-pyrrolo[2,3-b]pyrazine-5-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1207625-13-5.gif)
CAS RN: 1207625-13-5
2-Bromo-pyrrolo[2,3-b]pyrazine-5-carboxylic acid tert-butyl ester
- Product code: SSC-022003
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 |
1207625-13-5 / tert-butyl 2-bromopyrrolo[2,3-b]pyrazine-5-carboxylate
tert-Butyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-5-carboxylate | MFCD29761214 | tert-butyl 2-bromopyrrolo[2,3-b]pyrazine-5-carboxylate
Basic Information
CAS
1207625-13-5
Multi CAS
No
Molecular Formula
C11H12BrN3O2
Molecular Weight
298.140000
Exact Mass
297.011290
SMILES
CC(C)(C)OC(=O)N1C=CC2=NC(=CN=C21)Br
InChI
InChI=1S/C11H12BrN3O2/c1-11(2,3)17-10(16)15-5-4-7-9(15)13-6-8(12)14-7/h4-6H,1-3H3
InChIKey
WMQQTSBKXBKLBB-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-5-carboxylate
MFCD29761214
tert-butyl 2-bromopyrrolo[2,3-b]pyrazine-5-carboxylate
SCHEMBL18136420
TQP0768
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
66.86
TPSA
57.01
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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