![CAS 136647-02-4 4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]-piperidinehydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136647-02-4.gif)
CAS RN: 136647-02-4
4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]-piperidinehydrochloride
Product Availability
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5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251230 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS136647-02-4
- Purity/Analytical Methods: >99.0%
136647-02-4 / 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine;hydrochloride
Basic Information
CAS
136647-02-4
Multi CAS
No
Molecular Formula
C29H36ClNO2
Molecular Weight
466.100000
Exact Mass
465.243457
SMILES
COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4.Cl
InChI
InChI=1S/C29H35NO2.ClH/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27;/h2-7,10-17,25,29H,8-9,18-23H2,1H3;1H
InChIKey
ZZSQARULZYQMIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
138.41
TPSA
21.7
LogP / Solubility
WLOGP
6.57
MLOGP
5.81
XLogP3
6.57
Consensus LogP
6.32
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-8.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.34
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)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501
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