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Home> Encyclopedia > Hot Product Listed 1   > 1-Propanaminium,2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride (1:1), (2R)-
5080-50-2 structure

1-Propanaminium,2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride (1:1), (2R)-

Iupac Name:[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;chloride
CAS No.:5080-50-2
EINECS(EC#): 610-570-8
Molecular Weight:239.696
Molecular Formula:C9H18ClNO4 (isomer)
Names and Identifiers
Synonyms

( inverted exclamation marka)-acetylcarnitine chloride (3-carboxy-2-hydroxypropyl)trimethylammonium acetate (ester) chloride (r)-3-acetoxy-4-(trimethylammonio)butyrate hydrochloride [(2r)-2-acetoxy-3-carboxy-propyl]-trimethyl-ammonium 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride, (R)- 1-Propanaminium,2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride, (2R)- (9CI) 1-propanaminium,n,n-trimethyl-, chloride, (2r)- AC-004 Acetyl L-carnitine hydrochloride Acetylcarnitine chloride acetylcarnitine hydrochloride acetyl-l-carnitine hydrochloride AKOS005138019 alc alcar Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, acetate, (-)- (8CI) api0001365 AS-11664 B6273 BC215760 bia1225 BMSE000464 branigan Branigen bs0012 CHEMBL1321219 HMS2233G09 L-Acetylcarnitine chloride l-Acetylcarnitinehydrochloride Levacecarnine hydrochloride mfcd00082230 MLS001332367 MLS001332368 MOLPORT-003-925-122 NDW10MX58T nicetile Normobren nsc747431 nsc-747431 O-Acetylcarnitine hydrochloride o-acetyl-l-carnitine hydrochloride o-acetyl-l-carnitine hydrochloride, >=99% (titration), powder r-(-)-2-acetyloxy-3-carboxy-n,n,n-trimethyl-1-propanaminium chloride SBB062879 smr000875234 ST 200 ST24036109 Zibren zx-afc000610

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/t8-;/m1./s1
InChkey
JATPLOXBFFRHDN-DDWIOCJRSA-N
Canonical Smiles
CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
Isomers Smiles
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.Cl
Properties
Appearance
white powder
Melting Point
194℃
Boiling Point
°Cat760mmHg
Refractive Index
-28 ° (C=1, H2O)
Flash Point
°C
Alpha
-29 o (C=1, H2O)
Solubility
H2O: 100 mg/mL
Color/Form
white
Storage temp
2-8°C
Safety and Handling
Hazard Codes
Xi
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Hazard Note
H315; H319; H335
Transport
OTH
Formulations/Preparations
Juvenon: acetyl-L-carnitine and alpha lipoic acid
Exposure Standards and Regulations
Since 1994, dietary supplements have been regulated under the Dietary Supplement Health and Education Act (DSHEA). The DSHEA requires no proof of safety for dietary supplements on the market prior to October 15, 1994. Labeling requirements for such supplements allow warnings and dosage recommendations as well as substantiated "structure or function" claims. All claims must prominently note that they have not been evaluated by the FDA, and they must bear the statement "This product is not intended to diagnose, treat, cure, or prevent any disease".
Specification

The Acetyl-L-Carnitine Hydrochloride with the cas number 5080-50-2, is also called (1)Acetylcarnitine L-form HCl ; (2)1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride, (R)- . It belongs to the following product categories: (1)L-Carnitine Series; (2)Chiral Compound; (3)Lipid signaling and so on.

Propertes of Acetyl-L-Carnitine Hydrochloride: (1)ACD/LogP: -4.15 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -3.55 ; (4)ACD/LogD (pH 7.4): -3.55 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 1 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 5 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 6 ; (12)Polar Surface Area: 52.6??2

Acetyl-L-Carnitine Hydrochloride seem to be crystallline powder. It is an important dietary supplement. Studies shows Acetyl-L-Carnitine Hydrochloride, which is a natural substance, present in the human body, especially in muscles, in the brain, and in the male testicles. ALC is the acetylated, high-energy form of L-Carnitine. Acetyl-L-Carnitine Hydrochloride is quite irritating to eyes, respiratory system and skin. Hence, when you are using it, please wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And Acetyl-L-Carnitine Hydrochloride should be stored at 2-8°C to protect from losing effectiveness.

You can still convert the following datas into molecular structure :
1. SMILES: [Cl-].O=C(O[C@@H](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/t8-;/m1./s1

Octanol/Water Partition Coefficient
log Kow = -4.62 (est)
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:239.696g/mol
  • Molecular Formula:C9H18ClNO4
  • Compound Is Canonicalized:True
  • Exact Mass:239.092
  • Monoisotopic Mass:239.092
  • Complexity:219
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:63.6A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceByOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMABgAI AACQCAAAAAAAAAAAAAEIAAACABQAgAAHQAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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