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4-Borono-D-phenylalanine

CAT: 0572-TRC-B675605-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B675605-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111821-49-9
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
N[C@H](Cc1ccc(cc1)B(O)O)C(=O)O
Molecular Formula
C9 H12 B N O4
Molecular Weight
209.007
InChI
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m1/s1
Additionnal Information
IUPAC name: (2R)-2-amino-3-(4-boronophenyl)propanoic acid
Shipping Conditions
Room Temperature

Chemical Information

4-Borono-D-phenylalanine

See also: 4-Dihydroxyboryl-D-phenylalanine (annotation moved to).

CAS Number111821-49-9
PubChem CID2734317
IUPAC Name(2R)-2-amino-3-(4-boronophenyl)propanoic acid
Molecular FormulaC9H12BNO4
Molecular Weight209.01
Topological Polar Surface Area104
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity216
SMILES
B(C1=CC=C(C=C1)C[C@H](C(=O)O)N)(O)O
InChI
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey
NFIVJOSXJDORSP-MRVPVSSYSA-N
Chemical Structure
2D Structure
2D structure of 4-Borono-D-phenylalanine
CAS: 111821-49-9
CID: 2734317
Formula: C9H12BNO4
MW: 209.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.01
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass209.0859380
Monoisotopic Mass209.0859380
Topological Polar Surface Area104 Ų
Heavy Atom Count15
Formal Charge0
Complexity216
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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