Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
1196156-69-0 / 2-chloro-3-ethynylpyridine
2-chloro-3-ethynylpyridine | DTXSID10603824 | RefChem:86181
Basic Information
CAS
1196156-69-0
Multi CAS
No
Molecular Formula
C7H4ClN
Molecular Weight
137.560000
Exact Mass
137.003227
SMILES
C#CC1=C(N=CC=C1)Cl
InChI
InChI=1S/C7H4ClN/c1-2-6-4-3-5-9-7(6)8/h1,3-5H
InChIKey
QDXBYAHLSUVKHT-UHFFFAOYSA-N
Synonyms
2-chloro-3-ethynylpyridine
DTXSID10603824
RefChem:86181
DTXCID30554581
893-963-9
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.18
TPSA
12.89
LogP / Solubility
WLOGP
1.72
MLOGP
1.5
XLogP3
2.1
Consensus LogP
1.77
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-2.34
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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