1-phenylpiperazine-2-carboxylic acid hydrate dihydrochloride

• ChemBase ID: 310317
• Molecular Formular: C11H18Cl2N2O3
• Molecular Mass: 297.17822
• Monoisotopic Mass: 296.06944781
• SMILES: N1(C(C(=O)O)CNCC1)c1ccccc1.Cl.Cl.O
• Canonical SMILES: OC(=O)C1CNCCN1c1ccccc1.O.Cl.Cl
• InChI: InChI=1S/C11H14N2O2.2ClH.H2O/c14-11(15)10-8-12-6-7-13(10)9-4-2-1-3-5-9;;;/h1-5,10,12H,6-8H2,(H,14,15);2*1H;1H2
• InChIKey: CXCKAFUAARWALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperazine-2-carboxylic acid hydrate dihydrochloride
• IUPAC Traditional name: 1-phenylpiperazine-2-carboxylic acid hydrate dihydrochloride
• Synonyms: 1-phenyl-2-piperazinecarboxylic acid dihydrochloride hydrate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2375114
• LogD (pH = 7.4): -1.2493277
• Log P: -1.2352457
• Molar Refractivity: 57.0719 cm^3
• Polarizability: 21.988005 Å^3
• Polar Surface Area: 52.57 Å^2