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CAS 1211539-66-0 2-Chloro-4-ethynyl-5-fluoropyridine molecular structure lightbox
CAS RN: 1211539-66-0

2-Chloro-4-ethynyl-5-fluoropyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1211539-66-0
  • Purity/Analytical Methods: >99.0%
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1211539-66-0 / 2-chloro-4-ethynyl-5-fluoropyridine

2-chloro-4-ethynyl-5-fluoropyridine | MFCD18257927 | DTXSID00856529

Standard CAS: 1211539-66-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211539-66-0
Multi CAS
No
Molecular Formula
C7H3ClFN
Molecular Weight
155.550000
Exact Mass
154.993805
SMILES
C#CC1=CC(=NC=C1F)Cl
InChI
InChI=1S/C7H3ClFN/c1-2-5-3-7(8)10-4-6(5)9/h1,3-4H
InChIKey
PQHQPVFHTBRVBG-UHFFFAOYSA-N
Synonyms
2-chloro-4-ethynyl-5-fluoropyridine MFCD18257927 DTXSID00856529 LYB53966 2-chloro-4-ethynyl-5-fluoro-pyridine

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.14
TPSA
12.89

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
2.2
Consensus LogP
1.9
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-2.35

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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