(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine

• ChemBase ID: 134481
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: COC[C@@H]1CC[C@H](N1)COC
• Canonical SMILES: COC[C@@H]1CC[C@H](N1)COC
• InChI: InChI=1S/C8H17NO2/c1-10-5-7-3-4-8(9-7)6-11-2/h7-9H,3-6H2,1-2H3/t7-,8-/m0/s1
• InChIKey: HDXYTIYVVNJFLU-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-2,5-bis(methoxymethyl)pyrrolidine
• IUPAC Traditional name: (2S,5S)-2,5-bis(methoxymethyl)pyrrolidine
• Synonyms: (S,S)-(+)-2,5-Bis(methoxymethyl)pyrrolidine; (S,S)-(+)-2,5-双(甲氧基甲基)吡咯烷

Database IDs

• CAS Number: 93621-94-4
• MDL Number: MFCD00210016
• Beilstein Number: 4174759
• PubChem SID: 162228757; 24848849
• PubChem CID: 7019262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9841673
• LogD (pH = 7.4): -2.339617
• Log P: 0.23850212
• Molar Refractivity: 43.6618 cm^3
• Polarizability: 17.64941 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: deep green-yellow
• Boiling Point: 110-115 °C(lit.)
• Density: 0.971 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.448
• Optical Rotation: [α]20/D +8±1°, c = 3% in ethanol

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: ≥97.0% (sum of enantiomers, GC)
• Grade: purum
• Empirical Formula (Hill Notation): C8H17NO2