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

• ChemBase ID: 51330
• Molecular Formular: C11H9BrN2S
• Molecular Mass: 281.17156
• Monoisotopic Mass: 279.9669813
• SMILES: n1c(Sc2ccc(Br)cc2)ccc(c1)N
• Canonical SMILES: Brc1ccc(cc1)Sc1ccc(cn1)N
• InChI: InChI=1S/C11H9BrN2S/c12-8-1-4-10(5-2-8)15-11-6-3-9(13)7-14-11/h1-7H,13H2
• InChIKey: MNYGSKVEMMXWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01927961
• PubChem SID: 162056093
• PubChem CID: 43167516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4768212
• LogD (pH = 7.4): 3.4785845
• Log P: 3.478607
• Molar Refractivity: 69.2219 cm^3
• Polarizability: 25.932331 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%