(3R)-pyrrolidin-3-amine

• ChemBase ID: 146589
• 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-/m1/s1
• InChIKey: NGXSWUFDCSEIOO-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116183-82-5
• MDL Number: MFCD00143190
• PubChem SID: 24878496; 162240783
• PubChem CID: 1519352

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: 164-165 °C(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 0.984 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)
• Optical Rotation: [α]/D +20°, neat

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 540781

Packaging
1 g in glass bottle