![CAS 874290-95-6 4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 97 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874290-95-6.gif)
CAS RN: 874290-95-6
4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 97
- Product code: SSC-197390
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 | Hong Kong | Inquiry |
874290-95-6 / N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
Basic Information
CAS
874290-95-6
Multi CAS
Yes
Molecular Formula
BC17H25N2O3
Molecular Weight
316.200000
Exact Mass
316.195823
InChI
InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)13-7-9-14(10-8-13)19-15(21)20-11-5-6-12-20/h7-10H,5-6,11-12H2,1-4H3,(H,19,21)
InChIKey
YYWNYUFLSXVMRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.98
TPSA
50.8
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
2.61
Consensus LogP
2.51
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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