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

• ChemBase ID: 146329
• 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-/m1/s1
• InChIKey: ZPRSXRGRMZPZQY-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 207511-15-7
• MDL Number: MFCD00075326
• PubChem SID: 162240527; 24861335
• PubChem CID: 688140

CALCULATED PROPERTIES

• Acid pKa: 15.093876
• H Acceptors: 3
• 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

PROPERTIES

Physical Property

• Melting Point: 104-106 °C(lit.)
• Optical Rotation: [α]20/D +91°, 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
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 345598

Packaging
1 g in glass bottle