methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

• ChemBase ID: 288453
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: Cl.[C@@H](N)(Cc1ccc(O)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1
• InChIKey: VXYFARNRGZWHTJ-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
• Synonyms: H-D-Tyr-Ome HCl

Database IDs

• CAS Number: 3728-20-9
• MDL Number: MFCD00066124
• PubChem SID: 180673984
• PubChem CID: 134565

CALCULATED PROPERTIES

• Acid pKa: 9.505287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57257354
• LogD (pH = 7.4): 0.77382225
• Log P: 0.9199438
• Molar Refractivity: 51.8663 cm^3
• Polarizability: 20.595379 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%