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

• ChemBase ID: 48786
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(N1CCCC1)CCN.Cl
• Canonical SMILES: NCCC(=O)N1CCCC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c8-4-3-7(10)9-5-1-2-6-9;/h1-6,8H2;1H
• InChIKey: CFTPINJPOZAGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(pyrrolidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(pyrrolidin-1-yl)propan-1-one hydrochloride
• Synonyms: 3-Amino-1-(1-pyrrolidinyl)-1-propanone hydrochloride

Database IDs

• CAS Number: 670253-59-5
• MDL Number: MFCD07366746
• PubChem SID: 162053549
• PubChem CID: 21949222

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false