N-[3-(aminomethyl)phenyl]methanesulfonamide

• ChemBase ID: 256368
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Nc1cc(CN)ccc1)C
• Canonical SMILES: NCc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O2S/c1-13(11,12)10-8-4-2-3-7(5-8)6-9/h2-5,10H,6,9H2,1H3
• InChIKey: FPVJHDMFGIXROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]methanesulfonamide
• Synonyms: N-[3-(aminomethyl)phenyl]methanesulfonamide; N-(3-AMINOMETHYL-PHENYL)-METHANESULFONAMIDE

Database IDs

• CAS Number: 114100-09-3
• MDL Number: MFCD05663962
• PubChem SID: 164312278
• PubChem CID: 10495443

CALCULATED PROPERTIES

• Acid pKa: 9.935429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4711604
• LogD (pH = 7.4): -2.2854462
• Log P: -0.99072754
• Molar Refractivity: 51.2146 cm^3
• Polarizability: 20.846832 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.097

Product Information

• Purity: 95%; 98%