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CAS 1171080-45-7 Benzyl (2S,5R)-5-[(benzyloxy)amino]piperidine-2-carboxylate ethanedioate molecular structure lightbox
CAS RN: 1171080-45-7

Benzyl (2S,5R)-5-[(benzyloxy)amino]piperidine-2-carboxylate ethanedioate

  • Product code: SSC-016953
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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: 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 1171080-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1171080-45-7 / benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid

2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1) | BENZYL (2S,5R)-5-((BENZYLOXY)AMINO)PIPERIDINE-2-CARBOXYLATE OXALATE | 2-Piperidinecarboxylic acid, 5-((phenylmethoxy)amino)-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)

Standard CAS: 1171080-45-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1171080-45-7
Multi CAS
Yes
Molecular Formula
C22H26N2O7
Molecular Weight
430.500000
Exact Mass
430.174001
SMILES
C1C[C@H](NC[C@@H]1NOCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.C(=O)(C(=O)O)O
InChI
InChI=1S/C20H24N2O3.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKey
AMOSSTKBTVKFNW-VOMIJIAVSA-N
Synonyms
2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1) BENZYL (2S,5R)-5-((BENZYLOXY)AMINO)PIPERIDINE-2-CARBOXYLATE OXALATE 2-Piperidinecarboxylic acid, 5-((phenylmethoxy)amino)-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1) RefChem:566529 810-636-8

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
110.69
TPSA
134.19

LogP / Solubility

WLOGP
1.73
MLOGP
1.55
XLogP3
1.73
Consensus LogP
1.67
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Corrosive Environmental Hazard
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H411 (25%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501

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