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

• ChemBase ID: 79031
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O=C(C(Cc1ccc(cc1)O)N)OC
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3
• InChIKey: MWZPENIJLUWBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: L-tyrosine, methyl ester
• Synonyms: methyl 2-amino-3-(4-hydroxyphenyl)propanoate; L-TYROSINE METHYL ESTER

Database IDs

• CAS Number: 1080-06-4
• EC Number: 214-095-3
• MDL Number: MFCD00117485
• PubChem SID: 162043794
• PubChem CID: 76957

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

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157172

Free Base
Crystalline