(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid hydrate

• ChemBase ID: 138507
• Molecular Formular: C9H11N3O8
• Molecular Mass: 289.19894
• Monoisotopic Mass: 289.05461433
• SMILES: c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N.O
• Canonical SMILES: OC(=O)[C@H](Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O)N.O
• InChI: InChI=1S/C9H9N3O7.H2O/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19;/h2-3,5,13H,1,10H2,(H,14,15);1H2/t5-;/m0./s1
• InChIKey: IZLZTNHJGCMKEP-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid hydrate
• IUPAC Traditional name: 3,5-dinitrotyrosine hydrate
• Synonyms: 3,5-Dinitro-L-tyrosine monohydrate; 3,5-二硝基-L-酪氨酸 一水合物

Database IDs

• CAS Number: 71876-88-5
• MDL Number: MFCD00150534
• PubChem SID: 162232762
• PubChem CID: 24802115

CALCULATED PROPERTIES

• Acid pKa: 0.35289684
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.2039742
• LogD (pH = 7.4): -3.452425
• Log P: -1.6153829
• Molar Refractivity: 61.7466 cm^3
• Polarizability: 22.597488 Å^3
• Polar Surface Area: 175.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +12°, c = 1 in 1 M HCl

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Linear Formula: (O2N)2C6H2-4-(OH)CH2CH(NH2)CO2H·H2O