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| Name |
L-Arginine acetylsalicylate |
EINECS | 253-514-4 |
| CAS No. | 37466-21-0 | Density | N/A |
| PSA | 188.82000 | LogP | 1.86290 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H8O4.C6H14N4O2 | Boiling Point | 321.4 °C at 760 mmHg |
| Molecular Weight | 354.363 | Flash Point | 131.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
L-Arginine, mono(2-(acetyloxy)benzoate);L-Arginine monoacetylsalicylate;L-Arginine, 2-(acetyloxy)benzoate (1:1); |
L-Arginine acetylsalicylate Specification
The IUPAC name of L-Arginine acetylsalicylate is 2-acetyloxybenzoic acid; (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid. With the CAS registry number 37466-21-0, it is also named as L-Arginine, mono(2-(acetyloxy)benzoate. The product's molecular formula is C15H22N4O6 and its molecular weight is 354.36.
The other characteristics of L-Arginine acetylsalicylate can be summarized as: (1)EINECS: 253-514-4; (2)ACD/LogP: 1.19; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.8; (5)ACD/LogD (pH 7.4): -1.89; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1.08; (9)ACD/KOC (pH 7.4): 1; (10)H bond acceptors: 4; (11)H bond donors: 1; (12)Freely Rotating Bonds: 3; (13)Rotatable Bond Count: 8; (14)Tautomer Count: 2; (15)Exact Mass: 354.153934; (16)MonoIsotopic Mass: 354.153934; (17)Topological Polar Surface Area: 191; (18)Heavy Atom Count: 25; (19)Complexity: 388; (20)Flash Point: 131.2 °C; (21)Enthalpy of Vaporization: 59.45 kJ/mol; (22)Boiling Point: 321.4 °C at 760 mmHg; (23)Vapour Pressure: 0.000124 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Oc1ccccc1C(=O)O)C.O=C(O)[C@@H](N)CCC/N=C(\N)N
(2)InChI:InChI=1/C9H8O4.C6H14N4O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4(5(11)12)2-1-3-10-6(8)9/h2-5H,1H3,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
(3)InChIKey:FXXXGQLMXDIPQA-VWMHFEHEBE
(4)Std. InChI:InChI=1S/C9H8O4.C6H14N4O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4(5(11)12)2-1-3-10-6(8)9/h2-5H,1H3,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
(5)Std. InChIKey:FXXXGQLMXDIPQA-VWMHFEHESA-N
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