2-(pyrrolidine-1-sulfonyl)ethan-1-amine hydrochloride

• ChemBase ID: 14528
• Molecular Formular: C6H15ClN2O2S
• Molecular Mass: 214.7135
• Monoisotopic Mass: 214.05427641
• SMILES: N1(S(=O)(=O)CCN)CCCC1.Cl
• Canonical SMILES: NCCS(=O)(=O)N1CCCC1.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH/c7-3-6-11(9,10)8-4-1-2-5-8;/h1-7H2;1H
• InChIKey: FSRSXSMTNVHNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-sulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(pyrrolidine-1-sulfonyl)ethanamine hydrochloride
• Synonyms: 2-(Pyrrolidine-1-sulfonyl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD06801273
• PubChem SID: 160977835
• PubChem CID: 45074879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0157685
• LogD (pH = 7.4): -2.409221
• Log P: -1.3268945
• Molar Refractivity: 43.4749 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false