(3S)-3-azaniumylpyrrolidin-1-ium dichloride

• ChemBase ID: 302276
• Molecular Formular: C4H12Cl2N2
• Molecular Mass: 159.05748
• Monoisotopic Mass: 158.03775375
• SMILES: C1C[NH2+]C[C@H]1[NH3+].[Cl-].[Cl-]
• Canonical SMILES: [NH3+][C@@H]1C[NH2+]CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H/t4-;;/m0../s1
• InChIKey: NJPNCMOUEXEGBL-FHNDMYTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-azaniumylpyrrolidin-1-ium dichloride
• IUPAC Traditional name: (3S)-3-ammoniopyrrolidin-1-ium dichloride
• Synonyms: (S)-(+)-3-Aminopyrrolidine dihydrochloride; (S)-3-氨基吡咯烷二盐酸盐

Database IDs

• CAS Number: 116183-83-6
• MDL Number: MFCD00070605
• Beilstein Number: 4870016

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -6.116508
• LogD (pH = 7.4): -4.3484693
• Log P: -1.0416604
• Molar Refractivity: 47.9175 cm^3
• Polarizability: 10.294907 Å^3
• Polar Surface Area: 44.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 283°C dec.
• Optical Rotation: +1.2 (c=10 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: 98%