CAS RN: 220080-93-3
3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)aniline
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS220080-93-3
- Purity/Analytical Methods: >99.0%
220080-93-3 / 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)aniline
Basic Information
CAS
220080-93-3
Multi CAS
No
Molecular Formula
C11H16BNO2
Molecular Weight
205.060000
Exact Mass
205.127409
SMILES
B1(OCC(CO1)(C)C)C2=CC(=CC=C2)N
InChI
InChI=1S/C11H16BNO2/c1-11(2)7-14-12(15-8-11)9-4-3-5-10(13)6-9/h3-6H,7-8,13H2,1-2H3
InChIKey
CIZWNGWYNHXPFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.93
TPSA
44.48
LogP / Solubility
WLOGP
1.04
MLOGP
0.91
XLogP3
1.04
Consensus LogP
1
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-3.23
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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