(S)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate

HCID 104541

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Basic information

CAS: 42406-77-9
Standard SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIKey: BVCTWRNVKLXEQC-HNNXBMFYSA-N
Molecular formula: C16H17NO3
Average molar mass: 271.31 g/mol

Names & identifiers

Preferred name: (S)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate
IUPAC: benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
English name: H-Tyr-OBzl
Molecular formula: C16H17NO3
Molecular weight: 271.31

Names & synonyms

H-TYR-OBZL42406-77-9l-Tyrosine benzyl ester(S)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoateMFCD00191034Tyrosine benzyl esterbenzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid benzyl esterBenzyl tyrosinateSCHEMBL121369l-Tyrosine, phenylmethyl esterAKOS010531379

Show more names

Tyr-OBzlNSC-206295TYROSINE-OBZLL-Tyrosine benzylbenzyl L-tyrosinateO-BENZYLTYROSINE ESTERL-Tyrosine-1-benzyl ester

DS-3731SY116313CS-0156262G68424Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate #F226889

Database identifiers

CAS: 42406-77-9
PubChem CID: 104541
EC Number: 803-835-6
Nikkaji: J291.242B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 294

Physicochemical properties

Melting point: 227 · 227-230 °C
Boiling point: 438.7 · 438.7±35.0 °C(Predicted)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 9.8 · 9.80±0.15(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.