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CAS 170842-80-5 3-BENZYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 3-ETHYL ESTER molecular structure lightbox
CAS RN: 170842-80-5

3-BENZYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 3-ETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250227 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-075244
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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: 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 170842-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

170842-80-5 / 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate

Standard CAS: 170842-80-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
170842-80-5
Multi CAS
No
Molecular Formula
C20H29NO4
Molecular Weight
347.400000
Exact Mass
347.209658
SMILES
CCOC(=O)C1(CCCN(C1)C(=O)OC(C)(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C20H29NO4/c1-5-24-17(22)20(14-16-10-7-6-8-11-16)12-9-13-21(15-20)18(23)25-19(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3
InChIKey
ZTGGNYIHGLOCJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
96.25
TPSA
55.84

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.6
Consensus LogP
3.59
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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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