CAS RN: 1007126-41-1
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250606 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1007126-41-1
- Purity/Analytical Methods: >99.0%
1007126-41-1 / N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine | 4-(n,n-dimethylamino)naphthalen-1-boronic acid, pinacol ester | MFCD18087705
Basic Information
CAS
1007126-41-1
Multi CAS
Yes
Molecular Formula
C18H24BNO2
Molecular Weight
297.200000
Exact Mass
297.190009
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C3=CC=CC=C23)N(C)C
InChI
InChI=1S/C18H24BNO2/c1-17(2)18(3,4)22-19(21-17)15-11-12-16(20(5)6)14-10-8-7-9-13(14)15/h7-12H,1-6H3
InChIKey
JXQGIGJKFBLRGA-UHFFFAOYSA-N
Synonyms
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
4-(n,n-dimethylamino)naphthalen-1-boronic acid, pinacol ester
MFCD18087705
C18H24BNO2
1-Naphthalenamine, N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
93.99
TPSA
21.7
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.21
Consensus LogP
3.08
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
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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