1-(1-chloropropan-2-yl)pyrrolidine hydrochloride

• ChemBase ID: 34496
• Molecular Formular: C7H15Cl2N
• Molecular Mass: 184.1067
• Monoisotopic Mass: 183.05815485
• SMILES: N1(C(CCl)C)CCCC1.Cl
• Canonical SMILES: ClCC(N1CCCC1)C.Cl
• InChI: InChI=1S/C7H14ClN.ClH/c1-7(6-8)9-4-2-3-5-9;/h7H,2-6H2,1H3;1H
• InChIKey: RBCAJUWPIJXRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloropropan-2-yl)pyrrolidine hydrochloride
• IUPAC Traditional name: 1-(1-chloropropan-2-yl)pyrrolidine hydrochloride
• Synonyms: 1-(2-Chloro-1-methylethyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD12027088
• PubChem SID: 160997803
• PubChem CID: 46736955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.4413961
• LogD (pH = 7.4): 0.21551666
• Log P: 1.6770318
• Molar Refractivity: 41.2912 cm^3
• Polarizability: 16.235744 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false