CAS RN: 2180-92-9
Bupivacaine
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2180-92-9
- Purity/Analytical Methods: >99.0%
2180-92-9 / 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
Basic Information
CAS
2180-92-9
Multi CAS
No
Molecular Formula
C18H28N2O
Molecular Weight
288.400000
Exact Mass
288.220164
SMILES
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
InChI
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
InChIKey
LEBVLXFERQHONN-UHFFFAOYSA-N
Physical Properties
Melting Point
107 - 108 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
88.67
TPSA
32.34
LogP / Solubility
WLOGP
3.9
MLOGP
3.44
XLogP3
3.4
Consensus LogP
3.58
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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