4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 116211
• Molecular Formular: C10H7N3S2
• Molecular Mass: 233.31268
• Monoisotopic Mass: 233.00813924
• SMILES: c1(c2nc(sc2)N)nc2c(s1)cccc2
• Canonical SMILES: Nc1scc(n1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C10H7N3S2/c11-10-13-7(5-14-10)9-12-6-3-1-2-4-8(6)15-9/h1-5H,(H2,11,13)
• InChIKey: VGQICENTKIUASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-amine; 4-Benzothiazol-2-yl-thiazol-2-ylamine

Database IDs

• CAS Number: 54469-54-4
• MDL Number: MFCD06655775
• PubChem SID: 162101489
• PubChem CID: 4962348

CALCULATED PROPERTIES

• Acid pKa: 16.3777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0357432
• LogD (pH = 7.4): 3.038178
• Log P: 3.0382092
• Molar Refractivity: 71.2404 cm^3
• Polarizability: 24.826355 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Partition Coefficient: 1.875
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%; 95+%