3-(5-aminopyridin-2-yl)-1,3-thiazolidin-2-one

• ChemBase ID: 51320
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: N1(C(=O)SCC1)c1ncc(N)cc1
• Canonical SMILES: Nc1ccc(nc1)N1CCSC1=O
• InChI: InChI=1S/C8H9N3OS/c9-6-1-2-7(10-5-6)11-3-4-13-8(11)12/h1-2,5H,3-4,9H2
• InChIKey: ZSGQEWGUPSUNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-aminopyridin-2-yl)-1,3-thiazolidin-2-one
• IUPAC Traditional name: 3-(5-aminopyridin-2-yl)-1,3-thiazolidin-2-one
• Synonyms: 3-(5-Amino-2-pyridinyl)-1,3-thiazolan-2-one

Database IDs

• MDL Number: MFCD16140330
• PubChem SID: 162056083
• PubChem CID: 50853260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5647633
• LogD (pH = 7.4): 0.56558126
• Log P: 0.5655917
• Molar Refractivity: 53.0474 cm^3
• Polarizability: 19.696518 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%