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| CAS No.: | 13441-51-5 |
|---|---|
| Name: | D-KYNURENINE |
| Molecular Structure: | |
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| Formula: | C10H12N2O3 |
| Molecular Weight: | 208.217 |
| Synonyms: | Alanine,3-anthraniloyl-, D- (8CI);Benzenebutanoic acid, a,2-diamino-g-oxo-, (R)-;D-Kynurenine; |
| Density: | 1.344 g/cm3 |
| Boiling Point: | 466.556 °C at 760 mmHg |
| Flash Point: | 235.965 °C |
| PSA: | 106.41000 |
| LogP: | 1.53500 |
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Specification
The D-Kynurenine with the cas number 13441-51-5 is also called Benzenebutanoic acid, a,2-diamino-g-oxo-, (aR)-. Both the systematic name and IUPAC name are (2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid. Its molecular formula is C10H12N2O3. This chemical belongs to the following product categories: (1)API intermediates; (2)Amino Acids.
The properties of the chemical are: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.39; (4)ACD/LogD (pH 7.4): -1.55; (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: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.85 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 54.84 cm3; (15)Molar Volume: 154.9 cm3; (16)Polarizability: 21.74×10-24cm3; (17)Surface Tension: 68.7 dyne/cm; (18)Enthalpy of Vaporization: 76.74 kJ/mol; (19)Vapour Pressure: 1.66×10-9 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1N)C[C@H](C(=O)O)N
(2)InChI: InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
(3)InChIKey: YGPSJZOEDVAXAB-MRVPVSSYBL