CAS 42406-77-9 Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate (HCID 307932)

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Basic information

CAS: 42406-77-9
Standard SMILES: NC(Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIKey: BVCTWRNVKLXEQC-UHFFFAOYSA-N
Molecular formula: C16H17NO3
Average molar mass: 271.31 g/mol
Monoisotopic mass: 271.1208434

Names & identifiers

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

Names & synonyms

Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate(S)-tyrosine benzyl esterSCHEMBL630209NSC206295AKOS001633568AKOS017417262NSC-206295ST50980642AE-641/01175005phenylmethyl 2-amino-3-(4-hydroxyphenyl)propanoateTyr-OBzlH-Tyr-OBzl

Show more names

TYROSINE-OBZLL-Tyrosine benzylBenzyl tyrosinatebenzyl L-tyrosinateO-BENZYLTYROSINE ESTERL-TYROSINE BENZYL ESTERL-Tyrosine-1-benzyl ester

Database identifiers

CAS: 42406-77-9
PubChem CID: 307932

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