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1 Gram |
Negotiable |
2-amino-3-hydroxy-3-(3-phenylmethoxyphenyl)propanoic acid 5453-55-4 98%
【Name】
3-(benzyloxy)-beta-hydroxyphenylalanine
【Iupac name】
2-amino-3-hydroxy-3-(3-phenylmethoxyphenyl)propanoic acid
【CAS Registry number】
5453-55-4
【Synonyms】
3-(benzyloxy)-|A-hydroxyphenylalanine
5453-55-4
NSC18762
AC1L5FDS
AC1Q5S2Y
AR-1E7371
NSC-18762
3-(benzyloxy)-beta-hydroxyphenylalanine
2-amino-3-hydroxy-3-(3-phenylmethoxyphenyl)propanoic acid
【Molecular Formula】
C16H17NO4 (Products with the same molecular formula)
【Molecular Weight】
287.3105
【Inchi】
InChI=1/C16H17NO4/c17-14(16(19)20)15(18)12-7-4-8-13(9-12)21-10-11-5-2-1-3-6-11/h1-9,14-15,18H,10,17H2,(H,19,20)
【Canonical SMILES】
C1=CC=C(C=C1)COC2=CC=CC(=C2)C(C(C(=O)O)N)O
【MOL File】
5453-55-4.mol
Chemical and Physical Properties
【Density】
1.303g/cm3
【Boiling Point】
525°C at 760 mmHg
【Refractive Index】
1.627
【Flash Point】
271.3°C
【Computed Properties】
Molecular Weight:287.31048 [g/mol]
Molecular Formula:C16H17NO4
XLogP3-AA:-1.1
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:6
Exact Mass:287.115758
MonoIsotopic Mass:287.115758
Topological Polar Surface Area:92.8
Heavy Atom Count:21
Formal Charge:0
Complexity:330
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:373
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