N-{2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethyl}hydroxylamine

• ChemBase ID: 127724
• Molecular Formular: C12H19NO3S
• Molecular Mass: 257.34916
• Monoisotopic Mass: 257.10856447
• SMILES: CCSc1cc(OC)c(cc1OC)CCNO
• Canonical SMILES: ONCCc1cc(OC)c(cc1OC)SCC
• InChI: InChI=1S/C12H19NO3S/c1-4-17-12-8-10(15-2)9(5-6-13-14)7-11(12)16-3/h7-8,13-14H,4-6H2,1-3H3
• InChIKey: XGFJCRNRWOXGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethyl}hydroxylamine
• IUPAC Traditional name: hot-2
• Synonyms: 2-[4-(Ethylthio)-2,5-dimethoxyphenyl]ethanaminol; HOT-2

Database IDs

• CAS Number: 207740-38-3
• PubChem SID: 162222042
• PubChem CID: 44350142
• CHEMBL: 127595
• Chemspider ID: 21106320
• Wikipedia Title: HOT-2

CALCULATED PROPERTIES

• Acid pKa: 16.105034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0261278
• LogD (pH = 7.4): 2.0617452
• Log P: 2.0622187
• Molar Refractivity: 82.0269 cm^3
• Polarizability: 27.847982 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 °C