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, 5g, 10g, 25g
- 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.
1214375-24-2 / methyl 5,6-dichloropyridine-2-carboxylate
Basic Information
CAS
1214375-24-2
Multi CAS
No
Molecular Formula
C7H5Cl2NO2
Molecular Weight
206.020000
Exact Mass
204.969734
SMILES
COC(=O)C1=NC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C7H5Cl2NO2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,1H3
InChIKey
HVVBBQRGDOCRCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.6
TPSA
39.19
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
