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| CAS No.: | 169530-97-6 |
|---|---|
| Name: | D-3-NITROPHENYLALANINE |
| Molecular Structure: | |
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| Formula: | C9H10N2O4 |
| Molecular Weight: | 210.19 |
| Synonyms: | H-D-PHE(3-NO2)-OH;D-2-AMINO-3-(3-NITRO PHENYL)-PROPIONIC ACID;D-3-NITROPHE;D-3-NITROPHENYLALANINE;3-Nitro-D-phenylalanine;(2R)-2-amino-3-(3-nitrophenyl)propanoic acid;D-3-NO2-Phe-OH;(R)-2-amino-3-(3-nitrophenyl)propanoic acid |
| EINECS: | 145-896-5 |
| Density: | 1.408 g/cm3 |
| Boiling Point: | 410.8 °C at 760 mmHg |
| Flash Point: | 202.3 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 109.14000 |
| LogP: | 1.77270 |
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Specification
The 3-Nitro-D-phenylalanine is an organic compound with the formula C9H10N2O4. The systematic name of this chemical is (2R)-2-ammonio-3-(3-nitrophenyl)propanoate. With the CAS registry number 169530-97-6, it is also named as D-2-Amino-3-(3-nitro phenyl)-propionic acid. The product's categories are Amino Acids; Phenylalanine Analogs and Other Aromatic alpha Amino Acids.
The other characteristics of 3-Nitro-D-phenylalanine can be summarized as: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.65; (4)ACD/LogD (pH 7.4): -1.67; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 83.12 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 52.03 cm3; (15)Molar Volume: 149.2 cm3; (16)Polarizability: 20.62×10-24 cm3; (17)Surface Tension: 67.1 dyne/cm; (18)Density: 1.408 g/cm3; (19)Flash Point: 202.3 °C; (20)Enthalpy of Vaporization: 69.93 kJ/mol; (21)Boiling Point: 410.8 °C at 760 mmHg; (22)Vapour Pressure: 1.74E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1cccc(c1)C[C@H](C([O-])=O)[NH3+]
2. InChI:InChI=1/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1
3. InChIKey:YTHDRUZHNYKZGF-MRVPVSSYBN
4. Std. InChI:InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1
5. Std. InChIKey:YTHDRUZHNYKZGF-MRVPVSSYSA-N