5-oxo-5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid

• ChemBase ID: 267434
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: c1(N2CCN(C(=O)CCCC(=O)O)CC2)nccs1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C12H17N3O3S/c16-10(2-1-3-11(17)18)14-5-7-15(8-6-14)12-13-4-9-19-12/h4,9H,1-3,5-8H2,(H,17,18)
• InChIKey: WBPAZXSSZUJLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid
• IUPAC Traditional name: 5-oxo-5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid
• Synonyms: 5-oxo-5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid

Database IDs

• MDL Number: MFCD10694889
• PubChem SID: 164323344
• PubChem CID: 43117871

CALCULATED PROPERTIES

• Acid pKa: 4.2545238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5552063
• LogD (pH = 7.4): -2.266812
• Log P: 0.4920277
• Molar Refractivity: 70.9839 cm^3
• Polarizability: 26.937773 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%