2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetic acid

• ChemBase ID: 21628
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cnccc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C12H15N3O3/c16-11(17)6-10-12(18)14-4-5-15(10)8-9-2-1-3-13-7-9/h1-3,7,10H,4-6,8H2,(H,14,18)(H,16,17)
• InChIKey: BJWIGOXECUMUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetic acid
• IUPAC Traditional name: [3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetic acid
• Synonyms: [3-Oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetic acid; 2-[3-Oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-acetic acid; [3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetic acid

Database IDs

• MDL Number: MFCD05870463
• PubChem SID: 160984935
• PubChem CID: 3518958

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.79
• LOG S: 0.5
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4

JChem

• Acid pKa: 2.9450536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.019433
• LogD (pH = 7.4): -3.87046
• Log P: -2.9848003
• Molar Refractivity: 63.8076 cm^3
• Polarizability: 24.886675 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.789

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%