![CAS 1174068-79-1 tert-Butyl 6-formyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1174068-79-1.gif)
CAS RN: 1174068-79-1
tert-Butyl 6-formyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-017280
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 |
1174068-79-1 / tert-butyl 6-formyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
RefChem:1051811 | 1,1-Dimethylethyl 6-formyl-3,4-dihydropyrrolo(1,2-a)pyrazine-2(1H)-carboxylate | tert-Butyl 6-formyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate
Basic Information
CAS
1174068-79-1
Multi CAS
No
Molecular Formula
C13H18N2O3
Molecular Weight
250.290000
Exact Mass
250.131742
SMILES
CC(C)(C)OC(=O)N1CCN2C(=CC=C2C=O)C1
InChI
InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16/h4-5,9H,6-8H2,1-3H3
InChIKey
LDGNAVIMUAPFKH-UHFFFAOYSA-N
Synonyms
RefChem:1051811
1,1-Dimethylethyl 6-formyl-3,4-dihydropyrrolo(1,2-a)pyrazine-2(1H)-carboxylate
tert-Butyl 6-formyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate
tert-Butyl 6-formyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
tert-butyl 6-formyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
66.46
TPSA
51.54
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
0.9
Consensus LogP
1.59
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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