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CAS 1159835-39-8 1-(tert-butoxycarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid(WX160350) molecular structure lightbox
CAS RN: 1159835-39-8

1-(tert-butoxycarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid(WX160350)

  • Product code: SSC-015984
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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 1159835-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1159835-39-8 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-[(tert-butoxy)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid | 1-((tert-butoxy)carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid | RefChem:419046

Standard CAS: 1159835-39-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1159835-39-8
Multi CAS
No
Molecular Formula
C14H21N3O4
Molecular Weight
295.330000
Exact Mass
295.153206
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)N2C=CC=N2
InChI
InChI=1S/C14H21N3O4/c1-13(2,3)21-12(20)16-9-5-14(6-10-16,11(18)19)17-8-4-7-15-17/h4,7-8H,5-6,9-10H2,1-3H3,(H,18,19)
InChIKey
WPLWDUSUZDMDDB-UHFFFAOYSA-N
Synonyms
1-[(tert-butoxy)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid 1-((tert-butoxy)carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid RefChem:419046 969-954-1 MFCD12197379

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.88
TPSA
84.66

LogP / Solubility

WLOGP
1.69
MLOGP
1.5
XLogP3
1.2
Consensus LogP
1.46
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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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