N-(2-aminoethyl)-1-1,2-oxazol-3-ylmethanesulfonamide

• ChemBase ID: 284714
• Molecular Formular: C6H11N3O3S
• Molecular Mass: 205.23484
• Monoisotopic Mass: 205.05211223
• SMILES: S(=O)(=O)(Cc1nocc1)NCCN
• Canonical SMILES: NCCNS(=O)(=O)Cc1ccon1
• InChI: InChI=1S/C6H11N3O3S/c7-2-3-8-13(10,11)5-6-1-4-12-9-6/h1,4,8H,2-3,5,7H2
• InChIKey: GQLQEMIBCDINMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-1,2-oxazol-3-ylmethanesulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-1-1,2-oxazol-3-ylmethanesulfonamide
• Synonyms: N-(2-aminoethyl)-1-1,2-oxazol-3-ylmethanesulfonamide

Database IDs

• MDL Number: MFCD22056458
• PubChem SID: 180670245
• PubChem CID: 72120661

CALCULATED PROPERTIES

• Acid pKa: 9.775509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4154625
• LogD (pH = 7.4): -3.1936197
• Log P: -1.9047152
• Molar Refractivity: 46.8172 cm^3
• Polarizability: 18.814049 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -1.569

Product Information

• Purity: 95%