N-(2-aminoethyl)methanesulfonamide

• ChemBase ID: 254465
• Molecular Formular: C3H10N2O2S
• Molecular Mass: 138.1887
• Monoisotopic Mass: 138.04629857
• SMILES: S(=O)(=O)(NCCN)C
• Canonical SMILES: NCCNS(=O)(=O)C
• InChI: InChI=1S/C3H10N2O2S/c1-8(6,7)5-3-2-4/h5H,2-4H2,1H3
• InChIKey: GCDZDXVTDCMNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)methanesulfonamide
• Synonyms: N-(2-aminoethyl)methanesulfonamide

Database IDs

• CAS Number: 83019-89-0
• MDL Number: MFCD04355317
• PubChem SID: 164310375
• PubChem CID: 533845

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.830448
• Log P: -2.1085572
• Molar Refractivity: 30.9134 cm^3
• Polarizability: 13.169777 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.846201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.044874

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -1.176

Product Information

• Purity: 95%