1-(1-aminopentan-3-yl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 268591
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: N1(C(=O)CCC1)C(CCN)CC.Cl
• Canonical SMILES: NCCC(N1CCCC1=O)CC.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-2-8(5-6-10)11-7-3-4-9(11)12;/h8H,2-7,10H2,1H3;1H
• InChIKey: AKBFRCSVDNTUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-aminopentan-3-yl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-(1-aminopentan-3-yl)pyrrolidin-2-one hydrochloride
• Synonyms: 1-(1-aminopentan-3-yl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD16622155
• PubChem SID: 164324501
• PubChem CID: 47003363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1619136
• LogD (pH = 7.4): -2.4311876
• Log P: -0.15385988
• Molar Refractivity: 48.9126 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.272

Product Information

• Purity: 95%