CAS RN: 157327-42-9
(E)-TERT-BUTYL 3-((DIMETHYLAMINO)METHYLENE)-4-OXOPYRROLIDINE-1-CARBOXYLATE
- Product code: SSC-066355
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
157327-42-9 / tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate
Basic Information
CAS
157327-42-9
Multi CAS
No
Molecular Formula
C12H20N2O3
Molecular Weight
240.300000
Exact Mass
240.147393
SMILES
CC(C)(C)OC(=O)N1C/C(=C\N(C)C)/C(=O)C1
InChI
InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14/h6H,7-8H2,1-5H3/b9-6+
InChIKey
NICVZJAVRBPUME-RMKNXTFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
64.58
TPSA
49.85
LogP / Solubility
WLOGP
1.25
MLOGP
1.11
XLogP3
0.9
Consensus LogP
1.09
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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