CAS RN: 2172654-59-8
3-Chloro-1-methyl-2-oxo-1,2-dihydropyridine-4-boronic Acid Pinacol Ester
- Product code: SSC-104761
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: 0.25g
- Available purity: tech.90%
- 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 |
|---|---|---|---|---|
| 0.25g | tech.90% | 0 Out of Stock | Hong Kong | Inquiry |
2172654-59-8 / 3-chloro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
Basic Information
CAS
2172654-59-8
Multi CAS
No
Molecular Formula
C12H17BClNO3
Molecular Weight
269.530000
Exact Mass
269.099001
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=O)N(C=C2)C)Cl
InChI
InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)8-6-7-15(5)10(16)9(8)14/h6-7H,1-5H3
InChIKey
WWPLMRMZDDKBFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
72.41
TPSA
40.46
LogP / Solubility
WLOGP
1.34
MLOGP
1.19
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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