1-(3-aminopyrrolidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 238630
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: N1(C(=O)C)CC(CC1)N.Cl
• Canonical SMILES: NC1CCN(C1)C(=O)C.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-5(9)8-3-2-6(7)4-8;/h6H,2-4,7H2,1H3;1H
• InChIKey: NDNGPRLTQNOAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-aminopyrrolidin-1-yl)ethanone hydrochloride
• Synonyms: 1-(3-aminopyrrolidin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22375426
• PubChem SID: 164294540
• PubChem CID: 71756205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.4067273
• LogD (pH = 7.4): -3.376534
• Log P: -1.4317181
• Molar Refractivity: 34.7757 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.383

Product Information

• Purity: 95%