CAS RN: 845870-55-5
4-(N-METHYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER
- Product code: SSC-192159
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 |
845870-55-5 / N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Basic Information
CAS
845870-55-5
Multi CAS
Yes
Molecular Formula
BC13H20NO2
Molecular Weight
233.120000
Exact Mass
233.158709
InChI
InChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h6-9,15H,1-5H3
InChIKey
WWGNYCWKFZIQQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.7
TPSA
30.49
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.03
Consensus LogP
1.95
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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