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

• ChemBase ID: 90397
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1ccc(cc1)CC(C(=O)O)N)(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; DL-4-Phenylalanineboronic; 4-(2-Amino-2-carboxyethyl)benzeneboronic acid; 4-Dihydroxyboryl-DL-phenylalanine; 4-Borono-DL-phenylalanine; 4-二羟基硼基-DL-苯丙氨酸; 4-硼-DL-苯丙氨酸

Database IDs

• CAS Number: 90580-64-6
• MDL Number: MFCD01863704
• Beilstein Number: 3141428
• PubChem SID: 162077210; 24854995; 24873650
• 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

Physical Property

• Melting Point: 270 °C (dec.)(lit.); 270°C

Safety Information

• Storage Warning: Irritant/Store Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 95%
• Grade: purum
• Linear Formula: (HO)2BC6H4CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 512680

Packaging
1 g in glass bottle