CAS RN: 1029439-41-5
(4-(Benzyl(methyl)carbamoyl)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250308 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1029439-41-5
- Purity/Analytical Methods: >99.0%
1029439-41-5 / [4-[benzyl(methyl)carbamoyl]phenyl]boronic acid
4-[N-Benzyl-N-(methylaminocarbonyl)]benzeneboronic acid | 4-(N-Benzyl-N-(methylaminocarbonyl))benzeneboronic acid | RefChem:516492
Basic Information
CAS
1029439-41-5
Multi CAS
No
Molecular Formula
C15H16BNO3
Molecular Weight
269.110000
Exact Mass
269.122324
SMILES
B(C1=CC=C(C=C1)C(=O)N(C)CC2=CC=CC=C2)(O)O
InChI
InChI=1S/C15H16BNO3/c1-17(11-12-5-3-2-4-6-12)15(18)13-7-9-14(10-8-13)16(19)20/h2-10,19-20H,11H2,1H3
InChIKey
LPRWGAHHEXCVJU-UHFFFAOYSA-N
Synonyms
4-[N-Benzyl-N-(methylaminocarbonyl)]benzeneboronic acid
4-(N-Benzyl-N-(methylaminocarbonyl))benzeneboronic acid
RefChem:516492
813-439-5
(4-(Benzyl(methyl)carbamoyl)phenyl)boronic acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.51
TPSA
60.77
LogP / Solubility
WLOGP
0.64
MLOGP
0.57
XLogP3
0.64
Consensus LogP
0.62
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.91
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
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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