ethyl 5-amino-1-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 73900
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: n1c(n2ncc(c2N)C(=O)OCC)sc2ccccc12
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H12N4O2S/c1-2-19-12(18)8-7-15-17(11(8)14)13-16-9-5-3-4-6-10(9)20-13/h3-7H,2,14H2,1H3
• InChIKey: LIEMNSUQOUBJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
• Synonyms: 2-[5-Amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]-1,3-benzothiazole; Ethyl 5-amino-1-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 186340-03-4
• MDL Number: MFCD01124449
• PubChem SID: 162038819
• PubChem CID: 687426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.154118
• LogD (pH = 7.4): 3.1541893
• Log P: 3.1541903
• Molar Refractivity: 75.6913 cm^3
• Polarizability: 29.46211 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Partition Coefficient: 1.964
• Hydrophobicity(logP): 3.46

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%