![CAS 1174068-78-0 tert-Butyl 3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1174068-78-0.gif)
CAS RN: 1174068-78-0
tert-Butyl 3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251209 | 25g | Out of stock | Inquiry |
- Product code: starshine_CAS1174068-78-0
- Purity/Analytical Methods: >99.0%
1174068-78-0 / tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
tert-Butyl 3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate | tert-butyl 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate | MFCD13195335
Basic Information
CAS
1174068-78-0
Multi CAS
No
Molecular Formula
C12H18N2O2
Molecular Weight
222.280000
Exact Mass
222.136828
SMILES
CC(C)(C)OC(=O)N1CCN2C=CC=C2C1
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-7-13-6-4-5-10(13)9-14/h4-6H,7-9H2,1-3H3
InChIKey
YNCPJEVPKGVLGT-UHFFFAOYSA-N
Synonyms
tert-Butyl 3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate
tert-butyl 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
MFCD13195335
tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
2-Boc-3,4-Dihydropyrrolo[1,2-a]pyrazine
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.08
TPSA
34.47
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
1.1
Consensus LogP
1.77
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.49
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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