1-[2-(aminomethyl)pyrrolidin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 235478
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(C(=O)C)C(CN)CCC1.Cl
• Canonical SMILES: NCC1CCCN1C(=O)C.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-6(10)9-4-2-3-7(9)5-8;/h7H,2-5,8H2,1H3;1H
• InChIKey: GTKDGECDJYKBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(aminomethyl)pyrrolidin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[2-(aminomethyl)pyrrolidin-1-yl]ethanone hydrochloride
• Synonyms: 1-[2-(aminomethyl)pyrrolidin-1-yl]ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22056425
• PubChem SID: 164291388
• PubChem CID: 71755522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8586264
• LogD (pH = 7.4): -2.674732
• Log P: -0.91435546
• Molar Refractivity: 39.4203 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.764

Product Information

• Purity: 95%