N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide

• ChemBase ID: 296546
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S(=O)(=O)(N[C@@H](c1ccccc1)[C@H](c1ccccc1)N)C
• Canonical SMILES: N[C@H]([C@H](c1ccccc1)NS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C15H18N2O2S/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,14-15,17H,16H2,1H3/t14-,15-/m0/s1
• InChIKey: FSRRNSLQEDUDTP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide
• Synonyms: (1S,2S)-N-Methanesulfonyl-1,2-diphenylethanediamine; (1S,2S)-N-Methylsulfonyl-1,2-diphenylethanediamine; (1S,2S)-N-甲烷磺酰-1,2-二苯乙烷双氨

Database IDs

• CAS Number: 300345-76-0
• MDL Number: MFCD03791037
• PubChem SID: 180682077
• PubChem CID: 11226764

CALCULATED PROPERTIES

• Acid pKa: 10.090567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3222771
• LogD (pH = 7.4): 0.19996415
• Log P: 1.2398003
• Molar Refractivity: 79.479 cm^3
• Polarizability: 32.27564 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C
• Optical Rotation: 1.8 (c=1 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%