2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 28478
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1(N2CCN(CC(=O)O)CC2)ncccn1
• Canonical SMILES: OC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H14N4O2/c15-9(16)8-13-4-6-14(7-5-13)10-11-2-1-3-12-10/h1-3H,4-8H2,(H,15,16)
• InChIKey: JZZFCZQYRLBPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• Synonyms: (4-Pyrimidin-2-ylpiperazin-1-yl)acetic acid; [4-(2-pyrimidinyl)-1-piperazinyl]acetic acid

Database IDs

• CAS Number: 244255-92-3
• MDL Number: MFCD09711499
• PubChem SID: 160991785
• PubChem CID: 17221249

CALCULATED PROPERTIES

• Acid pKa: 0.51651216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5619917
• LogD (pH = 7.4): -2.6342006
• Log P: -2.5621626
• Molar Refractivity: 59.2316 cm^3
• Polarizability: 22.090569 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false