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

• ChemBase ID: 138735
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: COC[C@@H]1CCCN1C(=O)c1ccccc1OC
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1ccccc1OC
• InChI: InChI=1S/C14H19NO3/c1-17-10-11-6-5-9-15(11)14(16)12-7-3-4-8-13(12)18-2/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t11-/m0/s1
• InChIKey: CECTWDBFDAJIEO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-methoxybenzoyl)-2-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: (2S)-1-(2-methoxybenzoyl)-2-(methoxymethyl)pyrrolidine
• Synonyms: (S)-(-)-1-(2-Methoxybenzoyl)-2-(methoxymethyl)pyrrolidine; (S)-(-)-1-(2-甲氧基苯甲酰)-2-(甲氧基甲基)吡咯烷

Database IDs

• CAS Number: 102069-84-1
• MDL Number: MFCD00075415
• PubChem SID: 24861570; 162232986
• PubChem CID: 676248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5321556
• LogD (pH = 7.4): 1.532156
• Log P: 1.532156
• Molar Refractivity: 69.6477 cm^3
• Polarizability: 26.698668 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.54(lit.)
• Optical Rotation: [α]20/D -122°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Empirical Formula (Hill Notation): C14H19NO3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 348368

Packaging
1 g in glass bottle