CAS RN: 1217340-94-7
6-(N-MethylaMidocarboxy)pyridine-3-boronic acid
- Product code: SSC-024365
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: ＞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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1217340-94-7 / [6-(methylcarbamoyl)-3-pyridinyl]boronic acid
Basic Information
CAS
1217340-94-7
Multi CAS
No
Molecular Formula
C7H9BN2O3
Molecular Weight
179.970000
Exact Mass
180.070622
SMILES
B(C1=CN=C(C=C1)C(=O)NC)(O)O
InChI
InChI=1S/C7H9BN2O3/c1-9-7(11)6-3-2-5(4-10-6)8(12)13/h2-4,12-13H,1H3,(H,9,11)
InChIKey
MWDGTPAHKOWCSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
47.45
TPSA
82.45
LogP / Solubility
WLOGP
-1.88
MLOGP
-1.66
XLogP3
-1.88
Consensus LogP
-1.81
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.32
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.49
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.15
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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