(2S)-2-methylpyrrolidine; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 77695
• Molecular Formular: C12H19NO3S
• Molecular Mass: 257.34916
• Monoisotopic Mass: 257.10856447
• SMILES: N1CCC[C@@H]1C.S(=O)(=O)(c1ccc(cc1)C)O
• Canonical SMILES: C[C@H]1CCCN1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S.C5H11N/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-6-5/h2-5H,1H3,(H,8,9,10);5-6H,2-4H2,1H3/t;5-/m.0/s1
• InChIKey: ZXYDRZKLQBDQTN-ZSCHJXSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpyrrolidine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (2S)-2-methylpyrrolidine para-toluene sulfonate; (2S)-2-methylpyrrolidine; toluenesulfonic acid
• Synonyms: (2S)-2-Methylpyrrolidine tosylate (2S)-2-Methylpyrrolidine 4-methylbenzenesulphonate; (2S)-2-Methylpyrrolidine toluene-4-sulphonate; (S)-2-Methylpyrrolidine tosylate; (S)-2-Methylpyrrolidine p-toluenesulfonate; (S)-2-甲基吡咯烷 对甲苯磺酸酯

Database IDs

• CAS Number: 1212353-38-2
• MDL Number: MFCD07368912
• PubChem SID: 162042567
• PubChem CID: 44118660

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%