4-[(3-oxopiperazin-1-yl)methyl]benzoic acid hydrochloride

• ChemBase ID: 270654
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: N1(CC(=O)NCC1)Cc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C12H14N2O3.ClH/c15-11-8-14(6-5-13-11)7-9-1-3-10(4-2-9)12(16)17;/h1-4H,5-8H2,(H,13,15)(H,16,17);1H
• InChIKey: GQIBMXXDQTXSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-oxopiperazin-1-yl)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(3-oxopiperazin-1-yl)methyl]benzoic acid hydrochloride
• Synonyms: 4-[(3-oxopiperazin-1-yl)methyl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD17480445
• PubChem SID: 164326564
• PubChem CID: 50988783

CALCULATED PROPERTIES

• Acid pKa: 3.6074507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9225829
• LogD (pH = 7.4): -2.7755308
• Log P: -1.8978516
• Molar Refractivity: 62.6914 cm^3
• Polarizability: 23.889574 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.992

Product Information

• Purity: 95%