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1-Propanaminium,3-cyano-2-hydroxy-N,N,N-trimethyl-, chloride (1:1), (2R)- (2788-28-5)

Identification
Name:1-Propanaminium,3-cyano-2-hydroxy-N,N,N-trimethyl-, chloride (1:1), (2R)-
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-
CAS:2788-28-5
Molecular Formula: C7H15 N2 O . Cl
Molecular Weight: 178.66
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
Molecular Structure: (C7H15N2O.Cl) 1-Propanaminium,3-cyano-2-hydroxy-N,N,N-trimethyl-, chloride, (2R)- (9CI); 1-Propanaminium,3-cyano-2...
Properties
Melting Point: 249 °C
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
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

Flash Point: °C
Safety Data
 

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