(3R)-pyrrolidin-3-amine dihydrochloride

• ChemBase ID: 89145
• Molecular Formular: C4H12Cl2N2
• Molecular Mass: 159.05748
• Monoisotopic Mass: 158.03775375
• SMILES: N1C[C@@H](CC1)N.Cl.Cl
• Canonical SMILES: N[C@H]1CNCC1.Cl.Cl
• InChI: InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H/t4-;;/m1../s1
• InChIKey: NJPNCMOUEXEGBL-RZFWHQLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-pyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: (3R)-pyrrolidin-3-amine dihydrochloride
• Synonyms: (R)-3-Aminopyrrolidine dihydrochloride; (R)-(-)-3-Aminopyrrolidine dihydrochloride; (R)-(-)-3-AMINOPYRROLIDINE DIHYDROCHLORIDE; (R)-(-)-3-氨基吡咯烷 二盐酸盐

Database IDs

• CAS Number: 116183-81-4
• MDL Number: MFCD00070604
• PubChem SID: 162076029
• PubChem CID: 13500643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.116508
• LogD (pH = 7.4): -4.3484693
• Log P: -1.0416604
• Molar Refractivity: 25.2098 cm^3
• Polarizability: 10.427217 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 340 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -1.8°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H10N2 · 2HCl

DETAILS

Sigma Aldrich - 536563

Packaging
1 g in glass bottle