![CAS 1036990-20-1 2-methoxy-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1036990-20-1.png)
CAS RN: 1036990-20-1
2-methoxy-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251127 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: LINN907486
1036990-20-1 / 2-methoxy-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
2-methoxy-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide | 2-methoxy-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide | MFCD22494280
Basic Information
CAS
1036990-20-1
Multi CAS
No
Molecular Formula
C15H22BNO4
Molecular Weight
291.150000
Exact Mass
291.164188
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)COC
InChI
InChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)11-6-8-12(9-7-11)17-13(18)10-19-5/h6-9H,10H2,1-5H3,(H,17,18)
InChIKey
ONABTWRUMUAVAF-UHFFFAOYSA-N
Synonyms
2-methoxy-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
2-methoxy-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
MFCD22494280
2-Methoxy-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
SCHEMBL3323634
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.66
TPSA
56.79
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.57
Consensus LogP
1.51
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-3.38
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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