4-[4-(propan-2-yl)piperazin-1-yl]benzoic acid hydrochloride

• ChemBase ID: 264421
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: N1(c2ccc(C(=O)O)cc2)CCN(CC1)C(C)C.Cl
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cc1)C(=O)O)C.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11(2)15-7-9-16(10-8-15)13-5-3-12(4-6-13)14(17)18;/h3-6,11H,7-10H2,1-2H3,(H,17,18);1H
• InChIKey: IWUKEARREIYNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)piperazin-1-yl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-(4-isopropylpiperazin-1-yl)benzoic acid hydrochloride
• Synonyms: 4-[4-(propan-2-yl)piperazin-1-yl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD13368217
• PubChem SID: 164320331
• PubChem CID: 47002203

CALCULATED PROPERTIES

• Acid pKa: 4.48618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3678759
• LogD (pH = 7.4): -0.36363357
• Log P: -0.346088
• Molar Refractivity: 72.9603 cm^3
• Polarizability: 27.477005 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%