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CAS 18010-40-7 bupivacaine hydrochloride molecular structure lightbox
CAS RN: 18010-40-7

bupivacaine hydrochloride

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  • Product code: starshine_CAS18010-40-7
  • Purity/Analytical Methods: >99.0%
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18010-40-7 / 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride

Standard CAS: 18010-40-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18010-40-7
Multi CAS
No
Molecular Formula
C18H29ClN2O
Molecular Weight
324.900000
Exact Mass
324.196841
SMILES
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.Cl
InChI
InChI=1S/C18H28N2O.ClH/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);1H
InChIKey
SIEYLFHKZGLBNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
95.91
TPSA
32.34

LogP / Solubility

WLOGP
4.32
MLOGP
3.82
XLogP3
4.32
Consensus LogP
4.15
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (99.1%): Fatal if swallowed [Danger Acute toxicity, oral] H319 (94.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (94%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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