![CAS 1876473-42-5 6,7-dihydro-5H-pyrrolo[1,2-a]iMidazol-3-ylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12653805.gif)
CAS RN: 1876473-42-5
6,7-dihydro-5H-pyrrolo[1,2-a]iMidazol-3-ylboronic acid
- Product code: SSC-087214
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1876473-42-5 / 6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylboronic acid
Basic Information
CAS
1876473-42-5
Multi CAS
No
Molecular Formula
C6H9BN2O2
Molecular Weight
151.960000
Exact Mass
152.075708
SMILES
B(C1=CN=C2N1CCC2)(O)O
InChI
InChI=1S/C6H9BN2O2/c10-7(11)5-4-8-6-2-1-3-9(5)6/h4,10-11H,1-3H2
InChIKey
BMBFFHUQGZQFKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
40.37
TPSA
58.28
LogP / Solubility
WLOGP
-1.49
MLOGP
-1.32
XLogP3
-1.49
Consensus LogP
-1.43
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
0.27
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.47
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)
-4.71
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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![CAS 1876477-54-1 Dimethyl [3-Hydroxy-2-(hydroxymethyl)propyl]phosphonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1876477-54-1.gif)
