2-amino-3-hydroxy-3-phenylpropanoic acid hydrate

• ChemBase ID: 151463
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: c1ccc(cc1)C(C(C(=O)O)N)O.O
• Canonical SMILES: OC(C(C(=O)O)N)c1ccccc1.O
• InChI: InChI=1S/C9H11NO3.H2O/c10-7(9(12)13)8(11)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H2
• InChIKey: DUGXBGWTWDCGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-3-phenylpropanoic acid hydrate
• IUPAC Traditional name: m-tyrosine hydrate
• Synonyms: DL-3-Phenylserine hydrate; DL-3-苯基丝氨酸 水合物

Database IDs

• CAS Number: 207605-47-8
• MDL Number: MFCD00149295
• PubChem SID: 162245616; 24850383
• PubChem CID: 22646447

CALCULATED PROPERTIES

• Acid pKa: 2.1606095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.102949
• LogD (pH = 7.4): -2.1159918
• Log P: -2.1032062
• Molar Refractivity: 46.3238 cm^3
• Polarizability: 18.523901 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5CH(OH)CH(NH2)CO2H·xH2O

DETAILS

Sigma Aldrich - 171603

Packaging
25, 100 g in poly bottle