3-amino-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 123849
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C(=O)(N1CCCC1)CCN
• Canonical SMILES: NCCC(=O)N1CCCC1
• InChI: InChI=1S/C7H14N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-6,8H2
• InChIKey: SIOMCRORFPUYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-amino-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 3-amino-1-(pyrrolidin-1-yl)propan-1-one; 3-oxo-3-(1-pyrrolidinyl)-1-propanamine; 3-oxo-3-pyrrolidin-1-ylpropan-1-amine

Database IDs

• CAS Number: 160687-46-7
• MDL Number: MFCD06212646
• PubChem SID: 162218202
• PubChem CID: 4961839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7983074
• LogD (pH = 7.4): -2.57557
• Log P: -0.86425585
• Molar Refractivity: 39.8594 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%