CAS RN: 106118-94-9
2-OXO-PIPERIDINE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-007932
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 |
106118-94-9 / methyl 2-oxopiperidine-3-carboxylate
methyl 2-oxopiperidine-3-carboxylate | DTXSID20398370 | RefChem:354454
Basic Information
CAS
106118-94-9
Multi CAS
No
Molecular Formula
C7H11NO3
Molecular Weight
157.170000
Exact Mass
157.073893
SMILES
COC(=O)C1CCCNC1=O
InChI
InChI=1S/C7H11NO3/c1-11-7(10)5-3-2-4-8-6(5)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey
BLSIWVNWHCXOCL-UHFFFAOYSA-N
Synonyms
methyl 2-oxopiperidine-3-carboxylate
DTXSID20398370
RefChem:354454
DTXCID00349229
2-Oxo-piperidine-3-carboxylic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.75
TPSA
55.4
LogP / Solubility
WLOGP
-0.31
MLOGP
-0.28
XLogP3
0.1
Consensus LogP
-0.16
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very 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)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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