6-[(4-methoxyphenyl)sulfanyl]pyridin-3-amine

• ChemBase ID: 51352
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: n1c(Sc2ccc(cc2)OC)ccc(c1)N
• Canonical SMILES: COc1ccc(cc1)Sc1ccc(cn1)N
• InChI: InChI=1S/C12H12N2OS/c1-15-10-3-5-11(6-4-10)16-12-7-2-9(13)8-14-12/h2-8H,13H2,1H3
• InChIKey: TUSQFWHRJUNOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-methoxyphenyl)sulfanyl]pyridin-3-amine
• IUPAC Traditional name: 6-[(4-methoxyphenyl)sulfanyl]pyridin-3-amine
• Synonyms: 6-[(4-Methoxyphenyl)sulfanyl]-3-pyridinylamine

Database IDs

• MDL Number: MFCD11132352
• PubChem SID: 162056115
• PubChem CID: 28401588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5503523
• LogD (pH = 7.4): 2.55216
• Log P: 2.5521832
• Molar Refractivity: 68.0623 cm^3
• Polarizability: 25.72349 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%