1-(4-methanesulfonylphenyl)ethan-1-amine

• ChemBase ID: 10216
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1c(ccc(c1)C(N)C)S(=O)(=O)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)N
• InChI: InChI=1S/C9H13NO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,10H2,1-2H3
• InChIKey: XJAMLZUKCSRXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)ethanamine
• Synonyms: 1-[4-(Methylsulphonyl)phenyl]ethylamine; 4-(1-Aminoethyl)phenyl methyl sulphone; alpha-Methyl-4-(methylsulphonyl)benzylamine; α-Methyl-4-(methylsulfonyl)benzylamine; 1-[4-(methylsulfonyl)phenyl]ethanamine

Database IDs

• CAS Number: 387350-90-5
• MDL Number: MFCD01319250
• PubChem SID: 160973523
• PubChem CID: 2736900

CALCULATED PROPERTIES

• Acid pKa: 19.698029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5755148
• LogD (pH = 7.4): -1.3434564
• Log P: 0.3558978
• Molar Refractivity: 52.9538 cm^3
• Polarizability: 21.508726 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C; 65-67°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false