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 |
1373273-47-2 / [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[3,2-c]pyridin-2-yl]boronic acid
Basic Information
CAS
1373273-47-2
Multi CAS
No
Molecular Formula
C12H15BN2O4
Molecular Weight
262.070000
Exact Mass
262.112487
SMILES
B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CN=C2)(O)O
InChI
InChI=1S/C12H15BN2O4/c1-12(2,3)19-11(16)15-9-4-5-14-7-8(9)6-10(15)13(17)18/h4-7,17-18H,1-3H3
InChIKey
KRXKAIXWQKYUFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
71.19
TPSA
84.58
LogP / Solubility
WLOGP
0.5
MLOGP
0.45
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.96
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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