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63906-88-7

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Basic Information
CAS No.: 63906-88-7
Name: Digammacaine
Molecular Structure:
Molecular Structure of 63906-88-7 (Digammacaine)
Formula: C21H26 N2 O . Cl H
Molecular Weight: 358.95
Synonyms: Benzamide,N-(a-2-piperidinoethylbenzyl)-,hydrochloride (6CI); Benzamide, N-[1-phenyl-3-(1-piperidinyl)propyl]-,monohydrochloride (9CI)
Melting Point: 188-189 °C(Solv: isopropanol (67-63-0))
Boiling Point: 529.8°C at 760 mmHg
Flash Point: 274.2°C
Safety: Poison by ingestion, intramuscular, subcutaneous, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx.
PSA: 32.34000
LogP: 5.16450
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Chemistry

Molecule structure of Digammacaine (CAS NO.63906-88-7):

IUPAC Name: N-(1-Phenyl-3-piperidin-1-ium-1-ylpropyl)benzamide chloride 
Molecular Weight: 358.90488 g/mol
Molecular Formula: C21H27ClN2O
Boiling Point: 529.8 °C at 760 mmHg 
Flash Point: 274.2 °C
Enthalpy of Vaporization: 80.49 kJ/mol
Vapour Pressure: 2.62E-11 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 6
Tautomer Count: 2
Exact Mass: 358.181191
MonoIsotopic Mass: 358.181191
Topological Polar Surface Area: 33.5
Heavy Atom Count: 25
Complexity: 366
Canonical SMILES: C1CC[NH+](CC1)CCC(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3.[Cl-]
InChI: InChI=1S/C21H26N2O.ClH/c24-21(19-12-6-2-7-13-19)22-20(18-10-4-1-5-11-18)14-17-23-15-8-3-9-16-23;/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24);1H
InChIKey of Digammacaine (CAS NO.63906-88-7): YVBOFDGPWVOQBW-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

scu-rat LDLo:112 mg/kg CLDND*
2.    

ivn-rat LDLo:16 mg/kg CLDND*
3.    

orl-mus LDLo:99 mg/kg CLDND*
4.    

scu-mus LDLo:105 mg/kg CLDND*
5.    

ivn-mus LD50:17 mg/kg CLDND*
6.    

ims-mus LDLo:96 mg/kg CLDND*

Safety Profile

Poison by ingestion, intramuscular, subcutaneous, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx.

Specification

 Digammacaine (CAS NO.63906-88-7) is also named as 1-Benzamido-1-phenyl-3-piperidinopropane hydrochloride ; Piperidine, N-(3-benzamido-3-phenyl)propyl-, hydrochloride ; UNII-D9RYZ2DW8T ; Benzamide, N-(alpha-(2-(piperidino)ethyl)benzyl)-, hydrochloride .