![CAS 847861-96-5 [5-(dimethylamino)naphthalen-1-yl]boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/847861-96-5.gif)
CAS RN: 847861-96-5
[5-(dimethylamino)naphthalen-1-yl]boronic acid
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS847861-96-5
- Purity/Analytical Methods: >99.0%
847861-96-5 / [5-(dimethylamino)naphthalen-1-yl]boronic acid
Basic Information
CAS
847861-96-5
Multi CAS
No
Molecular Formula
BC12H14NO2
Molecular Weight
215.060000
Exact Mass
215.111759
InChI
InChI=1S/C12H14BNO2/c1-14(2)12-8-4-5-9-10(12)6-3-7-11(9)13(15)16/h3-8,15-16H,1-2H3
InChIKey
SAYNXCVNUHTVEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.1
TPSA
43.7
LogP / Solubility
WLOGP
0.59
MLOGP
0.52
XLogP3
0.59
Consensus LogP
0.57
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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