CAS RN: 1535182-67-2
N-Benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 250mg | In stock | Shanghai | Inquiry |
- Product code: LINN905541
1535182-67-2 / N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Basic Information
CAS
1535182-67-2
Multi CAS
No
Molecular Formula
C19H24BNO2
Molecular Weight
309.200000
Exact Mass
309.190009
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NCC3=CC=CC=C3
InChI
InChI=1S/C19H24BNO2/c1-18(2)19(3,4)23-20(22-18)16-12-8-9-13-17(16)21-14-15-10-6-5-7-11-15/h5-13,21H,14H2,1-4H3
InChIKey
MBEDCIWXJNORET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.93
TPSA
30.49
LogP / Solubility
WLOGP
3.6
MLOGP
3.18
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
