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CAS 16927-00-7 2-(2-Chloroethyl)pyridine molecular structure lightbox
CAS RN: 16927-00-7

2-(2-Chloroethyl)pyridine

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  • Product code: starshine_CAS16927-00-7
  • Purity/Analytical Methods: >99.0%
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16927-00-7 / 2-(2-chloroethyl)pyridine

Standard CAS: 16927-00-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16927-00-7
Multi CAS
No
Molecular Formula
C7H8ClN
Molecular Weight
141.600000
Exact Mass
141.034527
SMILES
C1=CC=NC(=C1)CCCl
InChI
InChI=1S/C7H8ClN/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5H2
InChIKey
FVPGJXXACUQQGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
38.66
TPSA
12.89

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
1.4
Consensus LogP
1.63
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-2.26

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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