4-methanesulfonyl-1-N-(2-methoxyethyl)benzene-1,2-diamine

• ChemBase ID: 238367
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCOC)N)C
• Canonical SMILES: COCCNc1ccc(cc1N)S(=O)(=O)C
• InChI: InChI=1S/C10H16N2O3S/c1-15-6-5-12-10-4-3-8(7-9(10)11)16(2,13)14/h3-4,7,12H,5-6,11H2,1-2H3
• InChIKey: PTAASAQVEIEYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-1-N-(2-methoxyethyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-methanesulfonyl-1-N-(2-methoxyethyl)benzene-1,2-diamine
• Synonyms: 4-methanesulfonyl-1-N-(2-methoxyethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD12172798
• PubChem SID: 164294277
• PubChem CID: 43447963

CALCULATED PROPERTIES

• Acid pKa: 17.970282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59012157
• LogD (pH = 7.4): -0.58957595
• Log P: -0.589569
• Molar Refractivity: 65.9993 cm^3
• Polarizability: 24.839376 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%