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Cas Database

Name

D-Carnitinenitrile chloride

EINECS

N/A

CAS No.

2788-28-5

Density

N/A

PSA

63.92000

LogP

-0.36112

Solubility

N/A

Melting Point

249 °C

Formula

C₇H₁₅ClN₂O

Boiling Point

N/A

Molecular Weight

178.662

Flash Point

N/A

Transport Information

N/A

Appearance

N/A

Safety

Safety Statements

24/25

Risk Codes

N/A

Molecular Structure

Hazard Symbols

N/A

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-;

Article Data

D-Carnitinenitrile chloride 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

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