![CAS 1312368-90-3 Boronic acid, B-1H-pyrrolo[2,3-c]pyridin-4-yl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1312368-90-3.gif)
CAS RN: 1312368-90-3
Boronic acid, B-1H-pyrrolo[2,3-c]pyridin-4-yl-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250131 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1312368-90-3
- Purity/Analytical Methods: >99.0%
1312368-90-3 / 1H-pyrrolo[2,3-c]pyridin-4-ylboronic acid
Basic Information
CAS
1312368-90-3
Multi CAS
No
Molecular Formula
C7H7BN2O2
Molecular Weight
161.960000
Exact Mass
162.060058
SMILES
B(C1=CN=CC2=C1C=CN2)(O)O
InChI
InChI=1S/C7H7BN2O2/c11-8(12)6-3-9-4-7-5(6)1-2-10-7/h1-4,10-12H
InChIKey
SAVDQQWZBYXDJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.92
TPSA
69.14
LogP / Solubility
WLOGP
-0.76
MLOGP
-0.67
XLogP3
-0.76
Consensus LogP
-0.73
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.25
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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