disodium (2S)-2-amino-3-(4-oxidophenyl)propanoate

• ChemBase ID: 102925
• Molecular Formular: C9H9NNa2O3
• Molecular Mass: 225.1522
• Monoisotopic Mass: 225.03778172
• SMILES: [Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@H](Cc1ccc(cc1)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/q;2*+1/p-2/t8-;;/m0../s1
• InChIKey: ASIYFCYUCMQNGK-JZGIKJSDSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-amino-3-(4-oxidophenyl)propanoate
• IUPAC Traditional name: disodium L-tyrosinate
• Synonyms: L-3-(4-Hydroxyphenyl)alanine disodium salt; L-TYROSINE DISODIUM SALT

Database IDs

• CAS Number: 69847-45-6
• EC Number: 274-152-3
• PubChem SID: 162090774
• PubChem CID: 44120124

CALCULATED PROPERTIES

• Acid pKa: 1.9998473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4884841
• LogD (pH = 7.4): -1.495157
• Log P: -1.488594
• Molar Refractivity: 68.4846 cm^3
• Polarizability: 18.1378 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02105573

Crystalline