P-Boronophenylalanine

C9H12BNO4CAS 90580-64-6209.01 g/mol

Open in Covalent MOL file
H2NBOHOHOOH
Boronic acidCarboxylic acidPrimary amine

Properties

Molecular formula
C9H12BNO4
Molar mass
209.01 g/mol
Exact mass
209.0859 Da
Melting point
285–290 °C (decomposes)
logP
-1.68Crippen estimate
Polar surface area
103.8 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
90580-64-6
SMILES
NC(Cc1ccc(B(O)O)cc1)C(=O)O
InChIKey
NFIVJOSXJDORSP-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Phenylalanine, 4-borono-
  • Alanine, 3-(p-boronophenyl)-
  • 4-Boronophenylalanine
  • DL-p-Boronophenylalanine
  • (±)-p-Boronophenylalanine
  • 2-Amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid

Work with P-Boronophenylalanine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-P-Boronophenylalanine76410-58-7Defined stereoisomer 4-Borono-D-phenylalanine B10 enriched111821-49-9Defined stereoisomer

Similar compounds

D-Tyrosine556-02-569 % similar DL-Tyrosine556-03-669 % similar Tyrosine60-18-469 % similar p-Amino-DL-phenylalanine hydrate2922-41-067 % similar 4-Amino-L-phenylalanine943-80-667 % similar DL-Phenylalanine150-30-166 % similar Phenylalanine63-91-266 % similar D-Phenylalanine673-06-366 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook