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CAS 150109-49-2 1-(tert-butoxycarbonyl)-4-(chloromethyl)piperidine-4-carboxylic acid molecular structure lightbox
CAS RN: 150109-49-2

1-(tert-butoxycarbonyl)-4-(chloromethyl)piperidine-4-carboxylic acid

  • Product code: SSC-060082
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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 150109-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

150109-49-2 / 1-O-tert-butyl 4-O-(chloromethyl) piperidine-1,4-dicarboxylate

Standard CAS: 150109-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150109-49-2
Multi CAS
No
Molecular Formula
C12H20ClNO4
Molecular Weight
277.740000
Exact Mass
277.108086
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)OCCl
InChI
InChI=1S/C12H20ClNO4/c1-12(2,3)18-11(16)14-6-4-9(5-7-14)10(15)17-8-13/h9H,4-8H2,1-3H3
InChIKey
KABQBWZBXBIJNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.34
TPSA
55.84

LogP / Solubility

WLOGP
2.37
MLOGP
2.1
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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