(3S)-3-methylpyrrolidine hydrochloride

• ChemBase ID: 800327
• Molecular Formular: C5H12ClN
• Molecular Mass: 121.60848
• Monoisotopic Mass: 121.06582707
• SMILES: Cl.N1C[C@H](CC1)C
• Canonical SMILES: C[C@@H]1CNCC1.Cl
• InChI: InChI=1S/C5H11N.ClH/c1-5-2-3-6-4-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1
• InChIKey: JDJFUMBJQINVKP-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methylpyrrolidine hydrochloride
• IUPAC Traditional name: (3S)-3-methylpyrrolidine hydrochloride
• Synonyms: (S)-3-Methyl-pyrrolidine hydrochloride

Database IDs

• CAS Number: 186597-29-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.663311
• LogD (pH = 7.4): -2.6034849
• Log P: 0.5778918
• Molar Refractivity: 26.706 cm^3
• Polarizability: 10.75224 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%