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

• ChemBase ID: 24169
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1(C[C@@H](C(=O)OC)N)ccc(cc1)O.Cl
• 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-;/m0./s1
• InChIKey: VXYFARNRGZWHTJ-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: tyrosine methyl ester hydrochloride
• Synonyms: H-Tyr-Ome HCl; L-Tyrosine methyl ester hydrochloride; (S)-2-Amino-3-(4-hydroxy-phenyl)-propionic acid methyl ester hydrochloride; H-Tyr-OMe.HCl; L-酪氨酸甲酯 盐酸盐; L-色胺酸甲酯盐酸盐

Database IDs

• CAS Number: 3417-91-2
• EC Number: 222-313-3
• MDL Number: MFCD00012607
• Beilstein Number: 3917353
• PubChem SID: 24888297; 160987476
• PubChem CID: 76956

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: 187°C dec.; 192 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +74.0°, c = 3 in pyridine; -5.2 (c= 2.4 in water)

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 98+%
• Linear Formula: HOC6H4CH2CH(NH2)COOCH3 · HCl

DETAILS

Sigma Aldrich - 850489

Packaging
25 g in poly bottle