2-amino-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 48701
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: N1(C(=O)CN)CCCC1.Cl
• Canonical SMILES: NCC(=O)N1CCCC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-5-6(9)8-3-1-2-4-8;/h1-5,7H2;1H
• InChIKey: NGAVFGYUPVIDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(pyrrolidin-1-yl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(1-pyrrolidinyl)-1-ethanone hydrochloride; 2-amino-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

Database IDs

• CAS Number: 35855-14-2
• MDL Number: MFCD07366742
• PubChem SID: 162053464
• PubChem CID: 21949208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.589197
• LogD (pH = 7.4): -1.9051137
• Log P: -1.1012685
• Molar Refractivity: 35.16 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%