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

• ChemBase ID: 296489
• 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-/m1/s1
• InChIKey: HDXYTIYVVNJFLU-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2,5-bis(methoxymethyl)pyrrolidine
• IUPAC Traditional name: (2R,5R)-2,5-bis(methoxymethyl)pyrrolidine
• Synonyms: (R,R)-(-)-2,5-Bis(methoxymethyl)pyrrolidine; (R,R)-(-)-2,5-二(甲氧甲基)吡咯烷

Database IDs

• CAS Number: 90290-05-4
• MDL Number: MFCD00210015
• PubChem SID: 180682020
• PubChem CID: 2724974

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

• Boiling Point: 106-108°C/18mm
• Refractive Index: 1.4490
• Optical Rotation: -8 (c=3 in ethanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%