2-(4-methyl-3-oxo-1-propylpiperazin-2-yl)acetic acid

• ChemBase ID: 50388
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(=O)C(N(CCN1C)CCC)CC(=O)O
• Canonical SMILES: CCCN1CCN(C(=O)C1CC(=O)O)C
• InChI: InChI=1S/C10H18N2O3/c1-3-4-12-6-5-11(2)10(15)8(12)7-9(13)14/h8H,3-7H2,1-2H3,(H,13,14)
• InChIKey: FVKDOQVZZVURCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-3-oxo-1-propylpiperazin-2-yl)acetic acid
• IUPAC Traditional name: (4-methyl-3-oxo-1-propylpiperazin-2-yl)acetic acid
• Synonyms: 2-(4-Methyl-3-oxo-1-propyl-2-piperazinyl)-acetic acid

Database IDs

• MDL Number: MFCD06248291
• PubChem SID: 162055151
• PubChem CID: 53408762

CALCULATED PROPERTIES

• Polarizability: 21.71929 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.671705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6991565
• LogD (pH = 7.4): -2.857806
• Log P: -2.7012312
• Molar Refractivity: 55.5212 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false