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

• ChemBase ID: 89142
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@@H]1CNCC1)C
• InChI: InChI=1S/C6H14N2/c1-8(2)6-3-4-7-5-6/h6-7H,3-5H2,1-2H3/t6-/m0/s1
• InChIKey: AVAWMINJNRAQFS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S)-N,N-Dimethyl-3-pyrrolidinamine; (S)-(-)-3-(Dimethylamino)pyrrolidine; (3S)-N,N-Dimethylpyrrolidin-3-amine; (3S)-3-(Dimethylamino)pyrrolidine; (S)-Dimethyl-pyrrolidin-3-yl-amine; (3S)-N,N-二甲基-3-吡咯烷胺; (3S)-(-)-3-(二甲氨基)吡咯烷

Database IDs

• CAS Number: 132883-44-4
• MDL Number: MFCD00191348
• PubChem SID: 24884218; 162076026
• PubChem CID: 7019156

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

• Boiling Point: 160 °C/760 mmHg(lit.)
• Flash Point: 123.8 °F; 51 °C; 51.15°C
• Density: 0.899; 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4650(lit.)
• Optical Rotation: [α]/D -14±2°, c = 1 in ethanol

Safety Information

• Storage Warning: Flammable/Harmful/Store under Argon/Keep Cold/Hygroscopic
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H14N2

DETAILS

Sigma Aldrich - 656704

Packaging
1 g in glass bottle