CAS RN: 913835-38-8
4-(2,4-DIMETHYLPHENYLCARBAMOYL)PHENYLBORONIC ACID
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260413 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS913835-38-8
- Purity/Analytical Methods: >99.0%
913835-38-8 / [4-[(2,4-dimethylphenyl)carbamoyl]phenyl]boronic acid
Basic Information
CAS
913835-38-8
Multi CAS
No
Molecular Formula
BC15H16NO3
Molecular Weight
269.110000
Exact Mass
269.122324
InChI
InChI=1S/C15H16BNO3/c1-10-3-8-14(11(2)9-10)17-15(18)12-4-6-13(7-5-12)16(19)20/h3-9,19-20H,1-2H3,(H,17,18)
InChIKey
IOBVTQYGKMKSSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
80.14
TPSA
69.56
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
XLogP3
1.24
Consensus LogP
1.19
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48
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
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