3-{[1,3]thiazolo[5,4-b]pyridin-2-yl}aniline

• ChemBase ID: 114288
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1(sc2c(n1)cccn2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc2c(s1)nccc2
• InChI: InChI=1S/C12H9N3S/c13-9-4-1-3-8(7-9)11-15-10-5-2-6-14-12(10)16-11/h1-7H,13H2
• InChIKey: QRWGZPQIVISXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,3]thiazolo[5,4-b]pyridin-2-yl}aniline
• IUPAC Traditional name: 3-{[1,3]thiazolo[5,4-b]pyridin-2-yl}aniline
• Synonyms: (3-[1,3]thiazolo[5,4-{b}]pyridin-2-ylphenyl)amine

Database IDs

• CAS Number: 121717-36-0
• MDL Number: MFCD11846745
• PubChem SID: 162099169
• PubChem CID: 21811662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4547484
• LogD (pH = 7.4): 2.4590507
• Log P: 2.4591057
• Molar Refractivity: 74.7264 cm^3
• Polarizability: 25.488085 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.191

Product Information

• Purity: 95+%