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Name |
1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)- |
EINECS | N/A |
CAS No. | 541-14-0 | Density | 1.1587 (rough estimate) |
PSA | 60.36000 | LogP | -1.80650 |
Solubility | N/A | Melting Point |
197 °C |
Formula | C7H15NO3 | Boiling Point | 287.5°C (rough estimate) |
Molecular Weight | 161.201 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
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; |
Article Data | 11 |
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