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

• ChemBase ID: 50905
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1ncccc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C12H15N3O3/c16-11(17)7-10-12(18)14-5-6-15(10)8-9-3-1-2-4-13-9/h1-4,10H,5-8H2,(H,14,18)(H,16,17)
• InChIKey: KSJFPZXJBYGPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05870471
• PubChem SID: 162055668
• PubChem CID: 4207835

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Acid pKa: 3.6807775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2466648
• LogD (pH = 7.4): -3.702654
• Log P: -2.0355039
• Molar Refractivity: 63.2854 cm^3
• Polarizability: 24.88748 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.827

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%