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CAS 1070505-53-1 4-[(4-Chlorophenyl)-2-pyridinylmethoxy]-1-piperidinebutanoic acid molecular structure lightbox
CAS RN: 1070505-53-1

4-[(4-Chlorophenyl)-2-pyridinylmethoxy]-1-piperidinebutanoic acid

  • Product code: SSC-008504
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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 1070505-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1070505-53-1 / 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid

DTXSID70869727 | 4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid | 4-[(4-Chlorophenyl)-2-pyridinylmethoxy]-1-piperidinebutanoic acid

Standard CAS: 1070505-53-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1070505-53-1
Multi CAS
No
Molecular Formula
C21H25ClN2O3
Molecular Weight
388.900000
Exact Mass
388.155370
SMILES
C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
InChI
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)
InChIKey
YWGDOWXRIALTES-UHFFFAOYSA-N
Synonyms
DTXSID70869727 4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid 4-[(4-Chlorophenyl)-2-pyridinylmethoxy]-1-piperidinebutanoic acid RefChem:1069653 DTXCID60208727

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
104.95
TPSA
62.66

LogP / Solubility

WLOGP
4.17
MLOGP
3.69
XLogP3
1
Consensus LogP
2.95
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
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

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