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CAS 1220031-70-8 2-(4-Piperidinyl)ethyl 2-chloroacetatehydrochloride molecular structure lightbox
CAS RN: 1220031-70-8

2-(4-Piperidinyl)ethyl 2-chloroacetatehydrochloride

CAS 1220031-70-8, known as 2-(4-Piperidinyl)ethyl 2-chloroacetatehydrochloride, is a chemical compound with a molecular formula of C9H17Cl2NO2. Starshine Chemical supplies premium 1220031-70-8 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.

  • Product code: starshine_CAS1220031-70-8
  • Purity/Analytical Methods: >99.0%
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1220031-70-8 / 2-piperidin-4-ylethyl 2-chloroacetate;hydrochloride

Standard CAS: 1220031-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1220031-70-8
Multi CAS
No
Molecular Formula
C9H17Cl2NO2
Molecular Weight
242.140000
Exact Mass
241.063634
SMILES
C1CNCCC1CCOC(=O)CCl.Cl
InChI
InChI=1S/C9H16ClNO2.ClH/c10-7-9(12)13-6-3-8-1-4-11-5-2-8;/h8,11H,1-7H2;1H
InChIKey
OTHIGRKWHLZILI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.14
TPSA
38.33

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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