(3S)-N,N-dimethylpyrrolidin-3-amine dihydrochloride

• ChemBase ID: 293910
• Molecular Formular: C6H16Cl2N2
• Molecular Mass: 187.11064
• Monoisotopic Mass: 186.06905388
• SMILES: CN([C@@H]1CNCC1)C.Cl.Cl
• Canonical SMILES: CN([C@@H]1CNCC1)C.Cl.Cl
• InChI: InChI=1S/C6H14N2.2ClH/c1-8(2)6-3-4-7-5-6;;/h6-7H,3-5H2,1-2H3;2*1H/t6-;;/m0../s1
• InChIKey: LCPKWRSLMCUOOZ-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethylpyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: (3S)-N,N-dimethylpyrrolidin-3-amine dihydrochloride
• Synonyms: (S)-3-Dimethylaminopyrrolidine dihydrochloride; (S)-(+)-N,N-Dimethyl-3-pyrrolidinamine dihydrochloride; (S)-(-)-3-Dimethylaminopyrrolidine dihydrochloride; (S)-(-)-3-二甲基氨基吡咯烷二盐酸盐

Database IDs

• CAS Number: 144043-20-9
• MDL Number: MFCD08561117
• PubChem SID: 180679441
• PubChem CID: 53482061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6740437
• LogD (pH = 7.4): -3.3091161
• Log P: -0.22603208
• Molar Refractivity: 35.2791 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-181°C
• Optical Rotation: -3.7 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%