1-(3-aminopyrrolidin-1-yl)-2-methylpropan-1-one hydrochloride

• ChemBase ID: 238550
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: N1(C(=O)C(C)C)CC(CC1)N.Cl
• Canonical SMILES: NC1CCN(C1)C(=O)C(C)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-6(2)8(11)10-4-3-7(9)5-10;/h6-7H,3-5,9H2,1-2H3;1H
• InChIKey: ILRFAIPIIRTLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopyrrolidin-1-yl)-2-methylpropan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-aminopyrrolidin-1-yl)-2-methylpropan-1-one hydrochloride
• Synonyms: 1-(3-aminopyrrolidin-1-yl)-2-methylpropan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22375407
• PubChem SID: 164294460
• PubChem CID: 71756190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.163204
• LogD (pH = 7.4): -2.1330023
• Log P: -0.18819602
• Molar Refractivity: 43.9771 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%