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

• ChemBase ID: 79030
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: O=C(C(Cc1ccc(cc1)O)N)OC.Cl
• Canonical SMILES: COC(=O)C(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
• InChIKey: VXYFARNRGZWHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: L-tyrosine, methyl ester hydrochloride
• Synonyms: methyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride; DL-Tyrosine methyl ester hydrochloride

Database IDs

• CAS Number: 68697-61-0
• EC Number: 272-084-9
• MDL Number: MFCD00065187
• PubChem SID: 162043793
• PubChem CID: 11160608

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

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.532

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%