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CAS 1338930-81-6 Ethyl 1-Cbz-3-ethylpiperidine-3-carboxylate molecular structure lightbox
CAS RN: 1338930-81-6

Ethyl 1-Cbz-3-ethylpiperidine-3-carboxylate

  • Product code: SSC-040934
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1338930-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

1338930-81-6 / 1-O-benzyl 3-O-ethyl 3-ethylpiperidine-1,3-dicarboxylate

Standard CAS: 1338930-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338930-81-6
Multi CAS
No
Molecular Formula
C18H25NO4
Molecular Weight
319.400000
Exact Mass
319.178358
SMILES
CCC1(CCCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)OCC
InChI
InChI=1S/C18H25NO4/c1-3-18(16(20)22-4-2)11-8-12-19(14-18)17(21)23-13-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3
InChIKey
LMLJPBDVJHMXSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
86.79
TPSA
55.84

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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