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

• ChemBase ID: 18664
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)C(C)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)O)C
• InChI: InChI=1S/C9H16N2O3/c1-6(2)11-4-3-10-9(14)7(11)5-8(12)13/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)
• InChIKey: NJZMHNHROHOKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetic acid
• IUPAC Traditional name: (1-isopropyl-3-oxopiperazin-2-yl)acetic acid
• Synonyms: (1-Isopropyl-3-oxopiperazin-2-yl)acetic acid; (1-isopropyl-3-oxo-2-piperazinyl)acetic acid; (1-Isopropyl-3-oxo-piperazin-2-yl)-acetic acid

Database IDs

• CAS Number: 1024618-84-5
• MDL Number: MFCD05870470
• PubChem SID: 160981971
• PubChem CID: 4207833

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.587527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0185354
• LogD (pH = 7.4): -3.2158346
• Log P: -3.0230637
• Molar Refractivity: 50.5193 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.05
• LOG S: -1.07
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Partition Coefficient: -0.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%