2-[(2-amino-5-methoxyphenyl)disulfanyl]-4-methoxyaniline

• ChemBase ID: 35500
• Molecular Formular: C14H16N2O2S2
• Molecular Mass: 308.41904
• Monoisotopic Mass: 308.06531976
• SMILES: c1(SSc2cc(ccc2N)OC)cc(ccc1N)OC
• Canonical SMILES: COc1ccc(c(c1)SSc1cc(OC)ccc1N)N
• InChI: InChI=1S/C14H16N2O2S2/c1-17-9-3-5-11(15)13(7-9)19-20-14-8-10(18-2)4-6-12(14)16/h3-8H,15-16H2,1-2H3
• InChIKey: GWEVTUVEXHHEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-5-methoxyphenyl)disulfanyl]-4-methoxyaniline
• IUPAC Traditional name: 2-[(2-amino-5-methoxyphenyl)disulfanyl]-4-methoxyaniline
• Synonyms: 2-[(2-Amino-5-methoxyphenyl)dithio]-4-methoxyaniline

Database IDs

• MDL Number: MFCD01961207
• PubChem SID: 160998807
• PubChem CID: 3800510

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5884736
• LogD (pH = 7.4): 2.600397
• Log P: 2.6005504
• Molar Refractivity: 84.7874 cm^3
• Polarizability: 33.345543 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false