2-[4-(4-hydroxybut-2-yn-1-yl)piperazin-1-yl]-3-nitrobenzoic acid

• ChemBase ID: 73399
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: [N+](=O)(c1c(c(ccc1)C(=O)O)N1CCN(CC1)CC#CCO)[O-]
• Canonical SMILES: OCC#CCN1CCN(CC1)c1c(cccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C15H17N3O5/c19-11-2-1-6-16-7-9-17(10-8-16)14-12(15(20)21)4-3-5-13(14)18(22)23/h3-5,19H,6-11H2,(H,20,21)
• InChIKey: WRELIIJZMKMRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-hydroxybut-2-yn-1-yl)piperazin-1-yl]-3-nitrobenzoic acid
• IUPAC Traditional name: 2-[4-(4-hydroxybut-2-yn-1-yl)piperazin-1-yl]-3-nitrobenzoic acid
• Synonyms: 2-[4-(4-Hydroxybut-2-yn-1-yl)piperazin-1-yl]-3-nitrobenzoic acid

Database IDs

• CAS Number: 374063-97-5
• MDL Number: MFCD06245335
• PubChem SID: 162038319
• PubChem CID: 2771624

CALCULATED PROPERTIES

• Acid pKa: 3.8353887
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.74047565
• LogD (pH = 7.4): -1.79497
• Log P: -0.6921592
• Molar Refractivity: 85.9733 cm^3
• Polarizability: 30.816925 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant