2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid

• ChemBase ID: 10021
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: O=C(C(N)Cc1ccc(cc1)B(O)O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)B(O)O)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)
• InChIKey: NFIVJOSXJDORSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• Synonyms: 4-Borono-DL-phenylalanine

Database IDs

• CAS Number: 90580-64-6
• MDL Number: MFCD01863704
• PubChem SID: 160973328
• PubChem CID: 53503

CALCULATED PROPERTIES

• Acid pKa: 1.6505953
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0806193
• LogD (pH = 7.4): -2.1028657
• Log P: -2.080522
• Molar Refractivity: 49.6618 cm^3
• Polarizability: 21.12036 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%