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 | Shenzhen | Inquiry |
1965309-48-1 / 4-oxo-1H-pyridine-2-carbaldehyde;hydrochloride
Basic Information
CAS
1965309-48-1
Multi CAS
No
Molecular Formula
C6H6ClNO2
Molecular Weight
159.570000
Exact Mass
159.008706
SMILES
C1=CNC(=CC1=O)C=O.Cl
InChI
InChI=1S/C6H5NO2.ClH/c8-4-5-3-6(9)1-2-7-5;/h1-4H,(H,7,9);1H
InChIKey
JPYNNZGDBVOXGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.7
TPSA
49.93
LogP / Solubility
WLOGP
0.61
MLOGP
0.53
XLogP3
0.61
Consensus LogP
0.58
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-3.26
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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