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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
149691-40-7 / 2-(1-chloroethyl)pyridine;hydrochloride
Basic Information
CAS
149691-40-7
Multi CAS
No
Molecular Formula
C7H9Cl2N
Molecular Weight
178.060000
Exact Mass
177.011205
SMILES
CC(C1=CC=CC=N1)Cl.Cl
InChI
InChI=1S/C7H8ClN.ClH/c1-6(8)7-4-2-3-5-9-7;/h2-6H,1H3;1H
InChIKey
KKSMVNMIWFOECC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.75
TPSA
12.89
LogP / Solubility
WLOGP
2.8
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-1.82
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
2
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