CAS RN: 1393559-79-9
Ethanone, 1-(4-amino-6-chloro-3-pyridinyl)-
- Product code: SSC-049871
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1393559-79-9 / 1-(4-amino-6-chloro-3-pyridinyl)ethanone
Basic Information
CAS
1393559-79-9
Multi CAS
No
Molecular Formula
C7H7ClN2O
Molecular Weight
170.590000
Exact Mass
170.024691
SMILES
CC(=O)C1=CN=C(C=C1N)Cl
InChI
InChI=1S/C7H7ClN2O/c1-4(11)5-3-10-7(8)2-6(5)9/h2-3H,1H3,(H2,9,10)
InChIKey
KFEBXWYWHBDKMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.66
TPSA
55.98
LogP / Solubility
WLOGP
1.52
MLOGP
1.33
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-2.68
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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