3,3-dimethylpyrrolidine hydrochloride

• ChemBase ID: 24804
• Molecular Formular: C6H14ClN
• Molecular Mass: 135.63506
• Monoisotopic Mass: 135.08147713
• SMILES: C1C(CNC1)(C)C.Cl
• Canonical SMILES: CC1(C)CNCC1.Cl
• InChI: InChI=1S/C6H13N.ClH/c1-6(2)3-4-7-5-6;/h7H,3-5H2,1-2H3;1H
• InChIKey: PVDSQZKZYULVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpyrrolidine hydrochloride
• IUPAC Traditional name: 3,3-dimethylpyrrolidine hydrochloride
• Synonyms: 3,3-Dimethylpyrrolidine hydrochloride

Database IDs

• CAS Number: 792915-20-9
• MDL Number: MFCD11849606
• PubChem SID: 160988111
• PubChem CID: 46736057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2849655
• LogD (pH = 7.4): -2.2022493
• Log P: 0.9558927
• Molar Refractivity: 31.1041 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%