(3S)-pyrrolidin-3-amine

• ChemBase ID: 146842
• Molecular Formular: C4H10N2
• Molecular Mass: 86.1356
• Monoisotopic Mass: 86.08439833
• SMILES: C1CNC[C@H]1N
• Canonical SMILES: N[C@@H]1CNCC1
• InChI: InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2/t4-/m0/s1
• InChIKey: NGXSWUFDCSEIOO-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-pyrrolidin-3-amine
• Synonyms: (S)-(-)-3-Aminopyrrolidine; (S)-Pyrrolidin-3-aMine; (S)-(-)-3-Pyrrolidinamine; (S)-(-)-3-氨基吡咯烷; (S)-3-氨基吡咯烷

Database IDs

• CAS Number: 128345-57-3
• MDL Number: MFCD00143193
• Beilstein Number: 4290648
• PubChem SID: 24878497; 162241034
• PubChem CID: 1519351

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

• Boiling Point: 159-160°C; 164-165 °C(lit.)
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 0.967 g/mL at 25 °C(lit.); 0.985
• Refractive Index: 1.4880; n20/D 1.488(lit.)
• Optical Rotation: [α]20/D -20°, neat; -20 (neat)

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%, ee 99%
• Empirical Formula (Hill Notation): C4H10N2

DETAILS

Sigma Aldrich - 540803

Packaging
1 g in glass bottle

REFERENCES

• Product of Toray Industries, Inc.