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CAS 101327-98-4 Methyl 1-Methyl-2-oxopiperidine-3-carboxylate molecular structure lightbox
CAS RN: 101327-98-4

Methyl 1-Methyl-2-oxopiperidine-3-carboxylate

  • Product code: SSC-002171
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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: 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101327-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

101327-98-4 / methyl 1-methyl-2-oxopiperidine-3-carboxylate

Methyl 1-Methyl-2-oxopiperidine-3-carboxylate | DTXSID801253034 | Methyl 1-methyl-2-oxo-3-piperidinecarboxylate

Standard CAS: 101327-98-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101327-98-4
Multi CAS
Yes
Molecular Formula
C8H13NO3
Molecular Weight
171.190000
Exact Mass
171.089543
SMILES
CN1CCCC(C1=O)C(=O)OC
InChI
InChI=1S/C8H13NO3/c1-9-5-3-4-6(7(9)10)8(11)12-2/h6H,3-5H2,1-2H3
InChIKey
GFCZCYCTEGTOBA-UHFFFAOYSA-N
Synonyms
Methyl 1-Methyl-2-oxopiperidine-3-carboxylate DTXSID801253034 Methyl 1-methyl-2-oxo-3-piperidinecarboxylate RefChem:812743 DTXCID301683814

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.38
TPSA
46.61

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
0.3
Consensus LogP
0.12
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
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)
-3.74

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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