5-(1,3-benzothiazol-2-yl)pyridin-2-amine

• ChemBase ID: 239351
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1(nc2c(s1)cccc2)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H9N3S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)
• InChIKey: IOUXHHSEJFVUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)pyridin-2-amine
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)pyridin-2-amine
• Synonyms: 5-(1,3-benzothiazol-2-yl)pyridin-2-amine

Database IDs

• MDL Number: MFCD06660511
• PubChem SID: 164295261
• PubChem CID: 4868360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3283622
• LogD (pH = 7.4): 2.6788619
• Log P: 2.6861012
• Molar Refractivity: 75.0873 cm^3
• Polarizability: 26.1669 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%