sodium (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 293200
• Molecular Formular: C9H10NNaO3
• Molecular Mass: 203.17037
• Monoisotopic Mass: 203.05583747
• SMILES: O=C([O-])[C@@H](N)Cc1ccc(O)cc1.[Na+]
• Canonical SMILES: N[C@H](C(=O)[O-])Cc1ccc(cc1)O.[Na+]
• InChI: InChI=1S/C9H11NO3.Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h1-4,8,11H,5,10H2,(H,12,13);/q;+1/p-1/t8-;/m0./s1
• InChIKey: YODUIMCJDQUOPA-QRPNPIFTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: sodium L-tyrosinate(1-)
• Synonyms: Sodium (S)-2-amino-3-(4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 69847-45-6
• MDL Number: MFCD00037203
• PubChem SID: 180678731
• PubChem CID: 23704861

CALCULATED PROPERTIES

• Acid pKa: 1.9998473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4884841
• LogD (pH = 7.4): -1.495157
• Log P: -1.488594
• Molar Refractivity: 57.9343 cm^3
• Polarizability: 18.399931 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%