[(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]boronic acid

• ChemBase ID: 6295
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: c1(ccc(cc1)Cl)C[C@@H](NC(=O)C)B(O)O
• Canonical SMILES: OB([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)O
• InChI: InChI=1S/C10H13BClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10,15-16H,6H2,1H3,(H,13,14)/t10-/m1/s1
• InChIKey: RXLZVMNEWVUOSX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]boronic acid
• IUPAC Traditional name: (1S)-2-(4-chlorophenyl)-1-acetamidoethylboronic acid
• Synonyms: D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID

Database IDs

• PubChem SID: 162103367
• PubChem CID: 10562101

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8861998
• LogD (pH = 7.4): 1.8862
• Log P: 1.8862
• Molar Refractivity: 57.2229 cm^3
• Polarizability: 24.024412 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -3.11
• Solubility (Water): 2.15e-01 g/l

DETAILS

DrugBank - DB08692

Drug information: experimental