CAS RN: 631911-01-8
4-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-172773
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: 0.25g, 1g, 5g, 10g
- 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.
631911-01-8 / 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Basic Information
CAS
631911-01-8
Multi CAS
Yes
Molecular Formula
BC13H20NO2
Molecular Weight
233.120000
Exact Mass
233.158709
InChI
InChI=1S/C13H20BNO2/c1-9-8-10(15)6-7-11(9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
InChIKey
ZZMUAVWNSFFTLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.31
TPSA
44.48
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
1.88
Consensus LogP
1.81
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.81
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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