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CAS 189449-56-7 4-Chloro-3-(chloromethyl)pyridine hydrochloride molecular structure lightbox
CAS RN: 189449-56-7

4-Chloro-3-(chloromethyl)pyridine hydrochloride

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  • Product code: LINC929998
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189449-56-7 / 4-chloro-3-(chloromethyl)pyridine;hydrochloride

Standard CAS: 189449-56-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189449-56-7
Multi CAS
No
Molecular Formula
C6H6Cl3N
Molecular Weight
198.500000
Exact Mass
196.956582
SMILES
C1=CN=CC(=C1Cl)CCl.Cl
InChI
InChI=1S/C6H5Cl2N.ClH/c7-3-5-4-9-2-1-6(5)8;/h1-2,4H,3H2;1H
InChIKey
ZDZKKUCEJBUQJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.05
TPSA
12.89

LogP / Solubility

WLOGP
2.9
MLOGP
2.55
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-1.87

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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