3-(tert-butylsulfanyl)pyridin-4-amine

• ChemBase ID: 23715
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: c1cncc(c1N)SC(C)(C)C
• Canonical SMILES: CC(Sc1cnccc1N)(C)C
• InChI: InChI=1S/C9H14N2S/c1-9(2,3)12-8-6-11-5-4-7(8)10/h4-6H,1-3H3,(H2,10,11)
• InChIKey: QRDUGPXMIHNZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfanyl)pyridin-4-amine
• IUPAC Traditional name: 3-(tert-butylsulfanyl)pyridin-4-amine
• Synonyms: 3-tert-Butylsulfanyl-pyridin-4-ylamine; 3-tert-Butylsulfanyl-pyridin-4-ylamine

Database IDs

• CAS Number: 782479-87-2
• MDL Number: MFCD06659007
• PubChem SID: 160987022
• PubChem CID: 17750183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31737635
• LogD (pH = 7.4): 0.58200467
• Log P: 1.2974904
• Molar Refractivity: 55.3136 cm^3
• Polarizability: 20.98576 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H14N2S

DETAILS

Sigma Aldrich - ADE000291

Other Notes
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