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Basic Information
CAS No.: 2788-28-5
Name: D(+)-CARNITINENITRILE CHLORIDE
Molecular Structure:
Molecular Structure of 2788-28-5 (D(+)-CARNITINENITRILE CHLORIDE)
Formula: C7H15ClN2O
Molecular Weight: 178.662
Synonyms: 1-Propanaminium,3-cyano-2-hydroxy-N,N,N-trimethyl-, chloride, (2R)- (9CI);1-Propanaminium,3-cyano-2-hydroxy-N,N,N-trimethyl-, chloride, (R)-;Ammonium,(3-cyano-2-hydroxypropyl)trimethyl-, chloride, (-)- (8CI);Ammonium,(3-cyano-2-hydroxypropyl)trimethyl-, chloride, L-;
Melting Point: 249 °C
Safety:
Safety Statements 24/25
PSA: 63.92000
LogP: -0.36112
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    D(+)-Carnitinenitrile chloride

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    D(+)-CARNITINENITRILE CHLORIDE

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  • D-Carnitinenitrile chloride

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    D-Carnitinenitrile chloride

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Specification

The D-Carnitinenitrile chloride, with the cas registry number 2788-28-5, has the systematic name of methyl (2R)-3-cyano-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride. And the molecular fomula of the chemical is C7H15ClN2O.

The characteristics of this chemical are as followings: (1)Molecular Weight 178.6598: [g/mol]; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 3; (4)Rotatable Bond Coun: 3; (5)Exact Mass: 178.087291; (6)MonoIsotopic Mass: 178.087291; (7)Topological Polar Surface Area: 44; (8)Heavy Atom Count: 11; (9)Formal Charge: 0; (10)Complexity: 139; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 1; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 2.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Cl-].N#CC[C@@H](O)C[N+](C)(C)C
(2)InChI: InChI=1/C7H15N2O.ClH/c1-9(2,3)6-7(10)4-5-8;/h7,10H,4,6H2,1-3H3;1H/q+1;/p-1/t7-;/m1./s1
(3)InChIKey: ZOYKKWXSDFNANU-OARLJDCRBF

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 300mg/kg (300mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: FLUID INTAKE

LUNGS, THORAX, OR RESPIRATION: CYANOSIS		 Acta Biologica et Medica Germanica. Vol. 3, Pg. 28, 1959.
Link to PubMed