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CAS 1044598-91-5 4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]benzoic Acid molecular structure lightbox
CAS RN: 1044598-91-5

4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]benzoic Acid

  • Product code: SSC-006219
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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: >97%
  • 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 1044598-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

1044598-91-5 / 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

DTXSID90648576 | 4-(4-((4'-Chloro-4,4-dimethyl(3,4,5,6-tetrahydro(1,1'-biphenyl))-2-yl)methyl)piperazin-1-yl)benzoic acid | 4-{4-[(4'-Chloro-4,4-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}benzoic acid

Standard CAS: 1044598-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1044598-91-5
Multi CAS
No
Molecular Formula
C26H31ClN2O2
Molecular Weight
439.000000
Exact Mass
438.207406
SMILES
CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C26H31ClN2O2/c1-26(2)12-11-24(19-3-7-22(27)8-4-19)21(17-26)18-28-13-15-29(16-14-28)23-9-5-20(6-10-23)25(30)31/h3-10H,11-18H2,1-2H3,(H,30,31)
InChIKey
JBZBOOYFIKNESP-UHFFFAOYSA-N
Synonyms
DTXSID90648576 4-(4-((4'-Chloro-4,4-dimethyl(3,4,5,6-tetrahydro(1,1'-biphenyl))-2-yl)methyl)piperazin-1-yl)benzoic acid 4-{4-[(4'-Chloro-4,4-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}benzoic acid RefChem:1069916 DTXCID80599326

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
128.06
TPSA
43.78

LogP / Solubility

WLOGP
5.82
MLOGP
5.15
XLogP3
3.1
Consensus LogP
4.69
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.26

Drug-likeness / Medicinal Chemistry

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

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