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CAS 125117-96-6 2-CHLORO-5-ISOCYANATOPYRIDINE molecular structure lightbox
CAS RN: 125117-96-6

2-CHLORO-5-ISOCYANATOPYRIDINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS125117-96-6
  • Purity/Analytical Methods: >99.0%
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125117-96-6 / 2-chloro-5-isocyanatopyridine

Standard CAS: 125117-96-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
125117-96-6
Multi CAS
No
Molecular Formula
C6H3ClN2O
Molecular Weight
154.550000
Exact Mass
153.993390
SMILES
C1=CC(=NC=C1N=C=O)Cl
InChI
InChI=1S/C6H3ClN2O/c7-6-2-1-5(3-8-6)9-4-10/h1-3H
InChIKey
WHENXACISRCOHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
37.03
TPSA
42.32

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
2.6
Consensus LogP
1.93
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-2.45

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)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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