2-(1-methyl-3-oxopiperazin-2-yl)acetic acid

• ChemBase ID: 50389
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C1(C(=O)NCCN1C)CC(=O)O
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C7H12N2O3/c1-9-3-2-8-7(12)5(9)4-6(10)11/h5H,2-4H2,1H3,(H,8,12)(H,10,11)
• InChIKey: FQKYGXLDOAFGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-3-oxopiperazin-2-yl)acetic acid
• IUPAC Traditional name: (1-methyl-3-oxopiperazin-2-yl)acetic acid
• Synonyms: 2-(1-Methyl-3-oxo-2-piperazinyl)acetic acid; (1-Methyl-3-oxopiperazin-2-yl)acetic acid; (1-methyl-3-oxo-2-piperazinyl)acetic acid

Database IDs

• CAS Number: 1033537-82-4
• MDL Number: MFCD05870556
• PubChem SID: 162055152
• PubChem CID: 653824

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.415765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6811645
• LogD (pH = 7.4): -4.139313
• Log P: -3.6788707
• Molar Refractivity: 41.3519 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.93
• LOG S: -0.12
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Partition Coefficient: -1.344

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%