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2,4,5-Trihydroxy-DL-phenylalanine

CAT: 0926-FT14266-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FT14266-01Size:2 mg
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CAS Number
21373-30-8
Synonyms
6-Hydroxy-DL-DOPA;2,5-Dihydroxy-DL-tyrosine
MDL Number
MFCD00004272
Smiles
C1=C (C (=CC (=C1O) O) O) CC (C (=O) O) N
Molecular Formula
C9H11NO5
Molecular Weight
213.19 g/mol
Controlled
No

Chemical Information

3-(2,4,5-Trihydroxyphenyl)-DL-alanine

6-hydroxydopa is a non-proteinogenic alpha-amino acid. It is functionally related to a dopa.

CAS Number21373-30-8
PubChem CID107794
IUPAC Name2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid
Molecular FormulaC9H11NO5
Molecular Weight213.19
XLogP-2.5
Topological Polar Surface Area124
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity235
SMILES
C1=C(C(=CC(=C1O)O)O)CC(C(=O)O)N
InChI
InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)
InChIKey
YLKRUSPZOTYMAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2,4,5-Trihydroxyphenyl)-DL-alanine
CAS: 21373-30-8
CID: 107794
Formula: C9H11NO5
MW: 213.19
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight213.19
XLogP3-2.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass213.06372245
Monoisotopic Mass213.06372245
Topological Polar Surface Area124 Ų
Heavy Atom Count15
Formal Charge0
Complexity235
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes