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5096-13-9

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Basic Information
CAS No.: 5096-13-9
Name: 3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE
Article Data: 21
Molecular Structure:
Molecular Structure of 5096-13-9 (3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE)
Formula: C13H13ClN2O
Molecular Weight: 248.712
Synonyms: N-Benzylnicotinamide chloride;3-Aminocarbonyl-1-benzylpyridinium chloride;1-Benzylnicotinamidinium chloride;Pyridinium, 3- (aminocarbonyl)-1-(phenylmethyl)-, chloride;Pyridinium, 1-benzyl-3-carbamoyl-, chloride;1-Benzyl-3-carbamoylpyridinium chloride;
EINECS: 225-814-5
Density: 1.351[at 20℃]
Solubility: 489g/L at 20℃
PSA: 46.97000
LogP: -1.17440
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Specification

The Ethyl 4-isocyanobutanoate, with the CAS registry number 5096-13-9, is also known as 1-Benzyl-3-carbamoylpyridinium chloride. Its EINECS number is 225-814-5. This chemical's molecular formula is C13H13ClN2O and molecular weight is 248.71. What's more, its IUPAC name is 1-Benzylpyridin-1-ium-3-carboxamide chloride. Its classification code is Drug/Therapeutic Agent.

Physical properties of Ethyl 4-isocyanobutanoate are: (1)ACD/LogP: -0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.73; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.57; (8)ACD/KOC (pH 7.4): 9.57; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 24.19 Å2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)N.[Cl-]
(2)InChI: InChI=1S/C13H12N2O.ClH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H
(3)InChIKey: XLYNVJJFQHWCEU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 308mg/kg (308mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 44, 1966.
Link to PubMed
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03579,