2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid

• ChemBase ID: 102905
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)Oc1ccc(cc1)O)N
• InChI: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)
• InChIKey: KKCIOUWDFWQUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
• IUPAC Traditional name: thyronine
• Synonyms: 3-(p-[p-Hydroxyphenoxy]phenyl)-DL-alanine; DL-THYRONINE; DL-Thyronine

Database IDs

• CAS Number: 1034-10-2
• EC Number: 213-854-6
• MDL Number: MFCD00045864
• PubChem SID: 24899971; 162088304
• PubChem CID: 102544

CALCULATED PROPERTIES

• Acid pKa: 1.6067892
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.011738189
• LogD (pH = 7.4): 0.0061181607
• Log P: 0.011688078
• Molar Refractivity: 73.338 cm^3
• Polarizability: 28.823496 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to gray powder

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

DETAILS

MP Biomedicals - 02105224

Off-white to gray powder.

Sigma Aldrich - T5780

Linkage
Similar to T 1501, but produced by Sigma.