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CAS 119396-04-2 4-CHLORO-2-(CHLOROMETHYL)PYRIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 119396-04-2

4-CHLORO-2-(CHLOROMETHYL)PYRIDINE HYDROCHLORIDE

  • Product code: SSC-019929
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 119396-04-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

119396-04-2 / 4-chloro-2-(chloromethyl)pyridine;hydrochloride

DTXSID10627848 | 4-Chloro-2-(chloromethyl)pyridine--hydrogen chloride (1/1) | RefChem:291442

Standard CAS: 119396-04-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119396-04-2
Multi CAS
Yes
Molecular Formula
C6H6Cl3N
Molecular Weight
198.500000
Exact Mass
196.956582
SMILES
C1=CN=C(C=C1Cl)CCl.Cl
InChI
InChI=1S/C6H5Cl2N.ClH/c7-4-6-3-5(8)1-2-9-6;/h1-3H,4H2;1H
InChIKey
YSQIIEIEMVWLQG-UHFFFAOYSA-N
Synonyms
DTXSID10627848 4-Chloro-2-(chloromethyl)pyridine--hydrogen chloride (1/1) RefChem:291442 DTXCID30578601 4-CHLORO-2-(CHLOROMETHYL)PYRIDINE HYDROCHLORIDE

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

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