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84057-95-4

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Basic Information
CAS No.: 84057-95-4
Name: Ropivacaine
Article Data: 13
Molecular Structure:
Molecular Structure of 84057-95-4 (Ropivacaine)
Formula: C17H26N2O
Molecular Weight: 274.406
Synonyms: 2-Piperidinecarboxamide,N-(2,6-dimethylphenyl)-1-propyl-, (S)-;(-)-LEA 103;(-)-Ropivacaine;(S)-(-)-Ropivacaine;LEA 103;Narop;Naropeine;Naropine;Ropivacaine;S-Ropivacaine;N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide;
Density: 1.044 g/cm3
Melting Point: 144 - 146oC
Boiling Point: 410.2 °C at 760 mmHg
Flash Point: 201.9 °C
Hazard Symbols: Xi
Risk Codes: R36/37/38
PSA: 32.34000
LogP: 3.51730
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Specification

The IUPAC name of this chemical is (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide. With the CAS registry number 84057-95-4, it is also named as Ropivacaine. The classification codes are Anesthetics; Anesthetics, local; Central Nervous System Agents; Central Nervous System Depressants; Peripheral Nervous System Agents; Sensory System Agents. It was developed after bupivacaine was noted to be associated with cardiac arrest, particularly in pregnant women. Ropivacaine was found to have less cardiotoxicity than bupivacaine in animal models.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 44.01; (7)ACD/KOC (pH 5.5): 7.96; (8)ACD/KOC (pH 7.4): 380.06; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.552; (13)Molar Refractivity: 83.98 cm3; (14)Molar Volume: 262.7 cm3; (15)Polarizability: 33.29×10-24 cm3; (16)Surface Tension: 42 dyne/cm; (17)Enthalpy of Vaporization: 66.25 kJ/mol; (18)Vapour Pressure: 6.13E-07 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 2; (21)Exact Mass: 274.204513; (22)MonoIsotopic Mass: 274.204513; (23)Topological Polar Surface Area: 32.3; (24)Heavy Atom Count: 20.

Preparation of N-(2,6-Dimethylphenyl)-1-propyl-piperidine-2-carboxamide: It can be obtaind by the following method.

Uses of N-(2,6-Dimethylphenyl)-1-propyl-piperidine-2-carboxamide: It is a local anaesthetic drug belonging to the amino amide group. And it is used for analgesia in surgery, stages of labor and postoperatief. Additionally, it is also sometimes used for infiltration anaesthesia for surgical pain in children. 

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(Nc1c(cccc1C)C)[C@H]2N(CCC)CCCC2 
2. InChI:InChI=1/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1.