6-ethoxy-2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 113778
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c1(nc2c(s1)cc(cc2)OCC)NN
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NN
• InChI: InChI=1S/C9H11N3OS/c1-2-13-6-3-4-7-8(5-6)14-9(11-7)12-10/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: ATGMFUQLBDNCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 6-ethoxy-2-hydrazinyl-1,3-benzothiazole
• Synonyms: (6-Ethoxy-benzothiazol-2-yl)-hydrazine

Database IDs

• CAS Number: 16942-73-7
• MDL Number: MFCD04448802
• PubChem SID: 162098722
• PubChem CID: 2049843

CALCULATED PROPERTIES

• Acid pKa: 15.622331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.013891
• LogD (pH = 7.4): 2.0372934
• Log P: 2.3885012
• Molar Refractivity: 57.5205 cm^3
• Polarizability: 22.5266 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.422

Product Information

• Purity: 95+%