CAS RN: 1019918-74-1
N-isopropyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250317 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1019918-74-1
- Purity/Analytical Methods: >99.0%
1019918-74-1 / 4-methyl-N-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
4-Methyl-N-(1-methylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide | N-isopropyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide | MFCD22494193
Basic Information
CAS
1019918-74-1
Multi CAS
No
Molecular Formula
C17H26BNO3
Molecular Weight
303.200000
Exact Mass
303.200574
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)NC(C)C)C
InChI
InChI=1S/C17H26BNO3/c1-11(2)19-15(20)13-9-8-12(3)14(10-13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20)
InChIKey
QNPKZLXIMZJPOM-UHFFFAOYSA-N
Synonyms
4-Methyl-N-(1-methylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
N-isopropyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
MFCD22494193
4-methyl-N-(propan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SCHEMBL16599330
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.5
TPSA
47.56
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
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
2.5
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