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CAS 1248-42-6 methyl 2-[4-[2-piperidinoethoxy]benzoyl]benzoate hydrochloride molecular structure lightbox
CAS RN: 1248-42-6

methyl 2-[4-[2-piperidinoethoxy]benzoyl]benzoate hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250216 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1248-42-6
  • Purity/Analytical Methods: >99.0%
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1248-42-6 / methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride

Standard CAS: 1248-42-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1248-42-6
Multi CAS
No
Molecular Formula
C22H26ClNO4
Molecular Weight
403.900000
Exact Mass
403.155036
SMILES
COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl
InChI
InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
InChIKey
ZRFIFDFEDPJBII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.69
TPSA
55.84

LogP / Solubility

WLOGP
3.99
MLOGP
3.54
XLogP3
3.99
Consensus LogP
3.84
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (42.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (28.6%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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