1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)- supplier

Name
D(+)-Carnitine
EINECS
CAS No. 541-14-0
Article Data11
CAS DataBase
Density 1.1587 (rough estimate)
Solubility
Melting Point 197 °C
Formula C₇H₁₅NO₃
Boiling Point 287.5°C (rough estimate)
Molecular Weight 161.201
Flash Point
Transport Information
Appearance
Safety 26-36-37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (S)-;Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-,hydroxide, inner salt, D- (8CI);(+)-Carnitine;(+)-D-Carnitine;D-(+)-Carnitine;D-Carnitine;(3S)-3-Hydroxy-4-(trimethylammonio)butanoate;D-(3-Carboxy-2-hydroxypropyl)trimethylammoniumhydroxide;
PSA 60.36000
LogP -1.80650

1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)- Specification

The 1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)-, with the CAS registry number 3469-20-3, is also known as D(+)-Carnitine. It belongs to the product category of chiral. This chemical's molecular formula is C₇H₁₅NO₃ and molecular weight is 161.2. What's more, its systematic name is (3S)-3-Hydroxy-4-(trimethylammonio)butanoate. The product should be stored at the temperature of 0 °C.

Physical properties of 1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)- are: (1)ACD/LogP: -4.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.92; (4)ACD/LogD (pH 7.4): -3.92; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.53 Å².

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)C[C@H](O)C[N+](C)(C)C
(2)InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
(3)InChIKey: PHIQHXFUZVPYII-LURJTMIESA-N

Product Name

D(+)-Carnitine

1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)- Specification

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