2-{1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 21639
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C
• InChI: InChI=1S/C14H18N2O3/c1-10-3-2-4-11(7-10)9-16-6-5-15-14(19)12(16)8-13(17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: SNRZZMQDPXZXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(3-methylbenzyl)-3-oxo-2-piperazinyl]acetic acid; 2-[1-(3-Methylbenzyl)-3-oxo-2-piperazinyl]-acetic acid

Database IDs

• CAS Number: 1023919-68-7
• MDL Number: MFCD05870475
• PubChem SID: 160984946
• PubChem CID: 2997467

CALCULATED PROPERTIES

• Acid pKa: 3.620246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3745551
• LogD (pH = 7.4): -1.8351514
• Log P: -1.3766428
• Molar Refractivity: 71.0057 cm^3
• Polarizability: 27.51337 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false