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

• ChemBase ID: 102825
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: CCOC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H/t10-;/m0./s1
• InChIKey: BQULAXAVRFIAHN-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: L-tyrosine, ethyl ester hydrochloride
• Synonyms: L-Tyrosine ethyl ester hydrochloride; H-Tyr-OEt.HCl; L-Tyrosine ethyl ester hydrochloride; T.E.E.; L-TYROSINE ETHYL ESTER; L-色胺酸乙酯盐酸盐

Database IDs

• CAS Number: 4089-07-0
• EC Number: 223-820-2
• MDL Number: MFCD00063047
• Beilstein Number: 4725904
• PubChem SID: 24900232; 162090088; 24889940
• PubChem CID: 2724939

CALCULATED PROPERTIES

• Acid pKa: 9.505286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21545488
• LogD (pH = 7.4): 1.1307226
• Log P: 1.2767518
• Molar Refractivity: 56.6149 cm^3
• Polarizability: 22.433064 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C; 166-170 °C
• Optical Rotation: [α]20/D -6.8±0.5°, c = 2% in H2O; -6.8 (c=2 in water)

Safety Information

• Storage Condition: 0°C
• RTECS: YP2580000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• EU Hazard Identification Number: 11
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (AT); 98%; 99%
• Grade: puriss.
• Linear Formula: HOC6H4CH2CH(NH2)COOC2H5 · HCl

DETAILS

MP Biomedicals - 02103189

Hydrochloride
Crystalline