7a-methyl-hexahydro-1H-pyrrolo[1,2-a]imidazolidin-5-one

• ChemBase ID: 30986
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N12C(NCC2)(CCC1=O)C
• Canonical SMILES: O=C1CCC2(N1CCN2)C
• InChI: InChI=1S/C7H12N2O/c1-7-3-2-6(10)9(7)5-4-8-7/h8H,2-5H2,1H3
• InChIKey: MMWGHXITWAALJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-methyl-hexahydro-1H-pyrrolo[1,2-a]imidazolidin-5-one
• IUPAC Traditional name: 7a-methyl-tetrahydro-1H-pyrrolo[1,2-a]imidazolidin-5-one
• Synonyms: 7a-methylhexahydro-5H-pyrrolo[1,2-a]imidazol-5-one; 7a-Methyl-hexahydro-pyrrolo[1,2-a]imidazol-5-one

Database IDs

• MDL Number: MFCD06011095
• PubChem SID: 160994293
• PubChem CID: 3159946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0905313
• LogD (pH = 7.4): -1.3576876
• Log P: -0.5466223
• Molar Refractivity: 37.7798 cm^3
• Polarizability: 14.909609 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%