(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate

• ChemBase ID: 292255
• Molecular Formular: C9H13I2NO5
• Molecular Mass: 469.01216
• Monoisotopic Mass: 468.88831852
• SMILES: O=C(O)[C@@H](N)Cc1cc(I)c(O)c(I)c1.O.O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N.O.O
• InChI: InChI=1S/C9H9I2NO3.2H2O/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15;;/h1-2,7,13H,3,12H2,(H,14,15);2*1H2/t7-;;/m0../s1
• InChIKey: YWAGQOOMOOUEGY-KLXURFKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate
• IUPAC Traditional name: 3,5-diiodotyrosine dihydrate
• Synonyms: (S)-2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate; 3,5-Diiodo-L-tyrosine hydrate; 3,5-二碘-L-酪氨酸 二水合物

Database IDs

• CAS Number: 18835-59-1
• EC Number: 206-092-0
• MDL Number: MFCD00150275
• PubChem SID: 180677786
• PubChem CID: 2724330

CALCULATED PROPERTIES

• Acid pKa: 0.48031414
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36174458
• LogD (pH = 7.4): -0.01126826
• Log P: 0.3690121
• Molar Refractivity: 73.8222 cm^3
• Polarizability: 29.323618 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185°C dec.

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98% (dry wt.), may contain up to ca 10% water