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2504-11-2

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Basic Information
CAS No.: 2504-11-2
Name: ACETYL-DL-CARNITINE HYDROCHLORIDE
Article Data: 4
Molecular Structure:
Molecular Structure of 2504-11-2 (ACETYL-DL-CARNITINE HYDROCHLORIDE)
Formula: C9H18ClNO4
Molecular Weight: 239.699
Synonyms: 1-Propanaminium,2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride (9CI);1-Propanaminium,2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride, (?à)-;Ammonium,(3-carboxy-2-hydroxypropyl)trimethyl-, chloride, acetate, (?à)- (8CI);(?à)-Acetylcarnitine chloride;Acetyl dl-carnitine chloride;
EINECS: 219-709-3
Appearance: White crystalline powder
PSA: 63.60000
LogP: -2.89700
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Specification

The 1-Propanaminium,2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride (1:1) is an organic compound with the formula C9H18ClNO4. The IUPAC name of this chemical is (2-acetyloxy-3-carboxypropyl)-trimethylazanium chloride. With the CAS registry number 2504-11-2, it is also named as 2-Acetoxy-3-carboxy-N,N,N-trimethylpropan-1-aminium chloride. The product's categories are Lipid signaling; Cholinergics.

Physical properties about 1-Propanaminium,2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride (1:1) are: (1)ACD/LogP: -4.15; (2)ACD/LogD (pH 5.5): -3.55; (3)ACD/LogD (pH 7.4): -3.55; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 52.6 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=C(OC(C[N+](C)(C)C)CC(=O)O)C
(2)InChI: InChI=1/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H
(3)InChIKey: JATPLOXBFFRHDN-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H
(5)Std. InChIKey: JATPLOXBFFRHDN-UHFFFAOYSA-N