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CAS 119770-60-4 (1-Methyl-4-piperidinyl)[3-[2-(3-chlorophenyl)ethyl]pyridinyl]methanone hydrochloride molecular structure lightbox
CAS RN: 119770-60-4

(1-Methyl-4-piperidinyl)[3-[2-(3-chlorophenyl)ethyl]pyridinyl]methanone hydrochloride

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Batchno.20250429 1g / 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS119770-60-4
  • Purity/Analytical Methods: >99.0%
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119770-60-4 / [3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone;hydrochloride

(3-(2-(3-Chlorophenyl)ethyl)-2-pyridinyl)(1-methyl-4-piperidinyl)methanone hydrochloride | [3-[2-(3-Chlorophenyl)ethyl]-2-pyridinyl](1-methyl-4-piperidinyl)methanone hydrochloride | RefChem:399514

Standard CAS: 119770-60-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119770-60-4
Multi CAS
Yes
Molecular Formula
C20H24Cl2N2O
Molecular Weight
379.300000
Exact Mass
378.126569
SMILES
CN1CCC(CC1)C(=O)C2=C(C=CC=N2)CCC3=CC(=CC=C3)Cl.Cl
InChI
InChI=1S/C20H23ClN2O.ClH/c1-23-12-9-17(10-13-23)20(24)19-16(5-3-11-22-19)8-7-15-4-2-6-18(21)14-15;/h2-6,11,14,17H,7-10,12-13H2,1H3;1H
InChIKey
YDOROGMYGIAIPT-UHFFFAOYSA-N
Synonyms
(3-(2-(3-Chlorophenyl)ethyl)-2-pyridinyl)(1-methyl-4-piperidinyl)methanone hydrochloride [3-[2-(3-Chlorophenyl)ethyl]-2-pyridinyl](1-methyl-4-piperidinyl)methanone hydrochloride RefChem:399514 (3-(3-Chlorophenethyl)pyridin-2-yl)(1-methylpiperidin-4-yl)methanone hydrochloride (1-Methyl-4-piperidinyl)[3-[2-(3-chlorophenyl)ethyl]pyridinyl]methanone hydroChloride

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
104.9
TPSA
33.2

LogP / Solubility

WLOGP
4.47
MLOGP
3.95
XLogP3
4.47
Consensus LogP
4.3
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
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)
-1.86

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)
Corrosive Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H400 (62.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (62.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H413 (37.9%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501

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