(2S)-2-(methoxymethyl)pyrrolidine-1-carbaldehyde

• ChemBase ID: 149067
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: COC[C@@H]1CCCN1C=O
• Canonical SMILES: COC[C@@H]1CCCN1C=O
• InChI: InChI=1S/C7H13NO2/c1-10-5-7-3-2-4-8(7)6-9/h6-7H,2-5H2,1H3/t7-/m0/s1
• InChIKey: JNIOQRWRORXADR-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)pyrrolidine-1-carbaldehyde
• IUPAC Traditional name: (2S)-2-(methoxymethyl)pyrrolidine-1-carbaldehyde
• Synonyms: (S)-(-)-1-Formyl-2-(methoxymethyl)pyrrolidine; (S)-(-)-2-(Methoxymethyl)pyrrolidine-1-carboxaldehyde; (S)-(-)-2-(Methoxymethyl)-1-pyrrolidinecarboxaldehyde; (S)-(-)-1-甲酰基-2-(甲氧基甲基)吡咯烷; (S)-(-)-2-(甲氧基甲基)吡咯烷-1-甲醛; (S)-(-)-2-(甲氧基甲基)-1-吡咯烷甲醛

Database IDs

• CAS Number: 63126-45-4
• MDL Number: MFCD00010279
• Beilstein Number: 4377661
• PubChem SID: 24856731; 162243235
• PubChem CID: 11579148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21304667
• LogD (pH = 7.4): -0.21304588
• Log P: -0.21304588
• Molar Refractivity: 38.0235 cm^3
• Polarizability: 14.820513 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67 °C/0.25 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.057 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4755(lit.)
• Optical Rotation: [α]20/D -34°, c = 2 in toluene

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H13NO2

DETAILS

Sigma Aldrich - 277061

Application
Chiral auxiliary reagent for asymmetric C-C coupling.
Packaging
1, 5 g in glass bottle