[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 137230
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: COc1ccccc1C(=O)N1CCC[C@H]1CO
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1ccccc1OC
• InChI: InChI=1S/C13H17NO3/c1-17-12-7-3-2-6-11(12)13(16)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m0/s1
• InChIKey: ZPRSXRGRMZPZQY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methanol
• Synonyms: (S)-(-)-1-(2-Methoxybenzoyl)-2-pyrrolidinemethanol; (S)-(-)-1-(2-甲氧基苯甲酰)-2-吡咯烷甲醇

Database IDs

• CAS Number: 102069-83-0
• MDL Number: MFCD00075327
• PubChem SID: 162231495; 24861337
• PubChem CID: 643446

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.8890291
• LogD (pH = 7.4): 0.8890295
• Log P: 0.8890295
• Molar Refractivity: 64.8965 cm^3
• Polarizability: 24.790516 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.093876
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 104-107 °C(lit.)
• Optical Rotation: [α]20/D -92°, c = 1.2 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H17NO3