2-[(4-aminophenyl)sulfanyl]pyridine-3-carbonitrile

• ChemBase ID: 51319
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1(c(C#N)cccn1)Sc1ccc(N)cc1
• Canonical SMILES: N#Cc1cccnc1Sc1ccc(cc1)N
• InChI: InChI=1S/C12H9N3S/c13-8-9-2-1-7-15-12(9)16-11-5-3-10(14)4-6-11/h1-7H,14H2
• InChIKey: UODGQJKMSMHVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]pyridine-3-carbonitrile
• Synonyms: 2-[(4-Aminophenyl)sulfanyl]nicotinonitrile

Database IDs

• MDL Number: MFCD14642435
• PubChem SID: 162056082
• PubChem CID: 50853251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5629725
• LogD (pH = 7.4): 2.565913
• Log P: 2.5659506
• Molar Refractivity: 67.3207 cm^3
• Polarizability: 25.046555 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%