3-methylpyrrolidine hydrochloride

• ChemBase ID: 50187
• Molecular Formular: C5H12ClN
• Molecular Mass: 121.60848
• Monoisotopic Mass: 121.06582707
• SMILES: N1CC(CC1)C.Cl
• Canonical SMILES: CC1CNCC1.Cl
• InChI: InChI=1S/C5H11N.ClH/c1-5-2-3-6-4-5;/h5-6H,2-4H2,1H3;1H
• InChIKey: JDJFUMBJQINVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrrolidine hydrochloride
• IUPAC Traditional name: 3-methylpyrrolidine hydrochloride
• Synonyms: 3-Methylpyrrolidine hydrochloride; 3-Methyl-pyrrolidine hydrochloride

Database IDs

• CAS Number: 120986-92-7; 34375-89-8
• MDL Number: MFCD06796630
• PubChem SID: 162054950
• PubChem CID: 12464314

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

Physical Property

• Hydrophobicity(logP): 0.895

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%