4-(aminomethyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase ID: 116979
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(C(=O)CC(C1)CN)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CN
• InChI: InChI=1S/C8H16N2O2/c1-12-3-2-10-6-7(5-9)4-8(10)11/h7H,2-6,9H2,1H3
• InChIKey: BZVCHJSYUWBMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-05-5
• MDL Number: MFCD09864227
• PubChem SID: 162102442
• PubChem CID: 45791025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5484576
• LogD (pH = 7.4): -3.8241274
• Log P: -1.5399396
• Molar Refractivity: 46.1571 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.361

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H16N2O2

DETAILS

Sigma Aldrich - CBR01080

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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