CAS RN: 99-43-4
Oxybuprocaine
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS99-43-4
- Purity/Analytical Methods: >99.0%
99-43-4 / 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
Basic Information
CAS
99-43-4
Multi CAS
No
Molecular Formula
C17H28N2O3
Molecular Weight
308.400000
Exact Mass
308.209993
InChI
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
InChIKey
CMHHMUWAYWTMGS-UHFFFAOYSA-N
Physical Properties
Melting Point
216.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.33
TPSA
64.79
LogP / Solubility
WLOGP
2.95
MLOGP
2.61
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
