4-(aminomethyl)-1-methylpyrrolidin-2-one

• ChemBase ID: 116975
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1(C(=O)CC(C1)CN)C
• Canonical SMILES: NCC1CC(=O)N(C1)C
• InChI: InChI=1S/C6H12N2O/c1-8-4-5(3-7)2-6(8)9/h5H,2-4,7H2,1H3
• InChIKey: RYPUQUNUTILSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-methylpyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-methylpyrrolidin-2-one; 4-(aminomethyl)-1-methylpyrrolidin-2-one hydrocloride; 4-(Aminomethyl)-1-methylpyrrolidin-2-one

Database IDs

• CAS Number: 933723-27-4
• MDL Number: MFCD09802301
• PubChem SID: 162102063
• PubChem CID: 45791032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.5014825
• LogD (pH = 7.4): -3.7771573
• Log P: -1.4929641
• Molar Refractivity: 35.1136 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.279

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H12N2O

DETAILS

Sigma Aldrich - CBR00012

Other Notes
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Legal Information
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