N,N-dimethyl-4-(methylsulfanyl)pyrrolidin-3-amine dihydrochloride

• ChemBase ID: 241190
• Molecular Formular: C7H18Cl2N2S
• Molecular Mass: 233.20222
• Monoisotopic Mass: 232.05677495
• SMILES: C1(C(SC)CNC1)N(C)C.Cl.Cl
• Canonical SMILES: CSC1CNCC1N(C)C.Cl.Cl
• InChI: InChI=1S/C7H16N2S.2ClH/c1-9(2)6-4-8-5-7(6)10-3;;/h6-8H,4-5H2,1-3H3;2*1H
• InChIKey: YMDDQAXCUZEAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(methylsulfanyl)pyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: N,N-dimethyl-4-(methylsulfanyl)pyrrolidin-3-amine dihydrochloride
• Synonyms: N,N-dimethyl-4-(methylsulfanyl)pyrrolidin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD22421829
• PubChem SID: 164297100
• PubChem CID: 71756727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6029408
• LogD (pH = 7.4): -2.3652606
• Log P: 0.42596942
• Molar Refractivity: 47.2372 cm^3
• Polarizability: 19.017815 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%