[(2E)-4-aminobut-2-en-1-yl]boronic acid hydrochloride

• ChemBase ID: 815330
• Molecular Formular: C4H11BClNO2
• Molecular Mass: 151.39964
• Monoisotopic Mass: 151.05713668
• SMILES: Cl.B(O)(O)C/C=C/CN
• Canonical SMILES: NC/C=C/CB(O)O.Cl
• InChI: InChI=1S/C4H10BNO2.ClH/c6-4-2-1-3-5(7)8;/h1-2,7-8H,3-4,6H2;1H/b2-1+
• InChIKey: UUYYMHCPRPCDAO-TYYBGVCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-4-aminobut-2-en-1-yl]boronic acid hydrochloride
• IUPAC Traditional name: (2E)-4-aminobut-2-en-1-ylboronic acid hydrochloride
• Synonyms: (E)-4-aminobut-2-enylboronic acid hydrochloride

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.744285
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7832491
• LogD (pH = 7.4): -2.562788
• Log P: -1.4590082
• Molar Refractivity: 29.2603 cm^3
• Polarizability: 12.606353 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%