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CAS 1000894-83-6 tert-butyl 3,3-dimethyl-5-oxopiperidine-1-carboxylate molecular structure lightbox
CAS RN: 1000894-83-6

tert-butyl 3,3-dimethyl-5-oxopiperidine-1-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250501 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-000388
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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: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >97%
  • 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 1000894-83-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >97% 0 Out of Stock Shenzhen Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

1000894-83-6 / tert-butyl 3,3-dimethyl-5-oxopiperidine-1-carboxylate

1000894-83-6 | tert-butyl 3,3-dimethyl-5-oxopiperidine-1-carboxylate | RefChem:892709

Standard CAS: 1000894-83-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000894-83-6
Multi CAS
No
Molecular Formula
C12H21NO3
Molecular Weight
227.300000
Exact Mass
227.152144
SMILES
CC1(CC(=O)CN(C1)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-9(14)6-12(4,5)8-13/h6-8H2,1-5H3
InChIKey
XIVWTYQQVHHCFB-UHFFFAOYSA-N
Synonyms
1000894-83-6 tert-butyl 3,3-dimethyl-5-oxopiperidine-1-carboxylate RefChem:892709 863-108-4 1-Boc-5,5-dimethyl-3-piperidone

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.21
TPSA
46.61

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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