CAS RN: 92527-13-4
2-(BUT-1-YL)-TETRAHYDRO-4-H-1,3,6,2-DIOXAZABOROCINE
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS92527-13-4
- Purity/Analytical Methods: >99.0%
92527-13-4 / 2-butyl-1,3,6,2-dioxazaborocane
Basic Information
CAS
92527-13-4
Multi CAS
No
Molecular Formula
BC8H18NO2
Molecular Weight
171.050000
Exact Mass
171.143059
InChI
InChI=1S/C8H18BNO2/c1-2-3-4-9-11-7-5-10-6-8-12-9/h10H,2-8H2,1H3
InChIKey
MBGBWTARQCUNEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.24
TPSA
30.49
LogP / Solubility
WLOGP
0.91
MLOGP
0.8
XLogP3
0.91
Consensus LogP
0.87
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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