methyl 2-amino-1,3-benzothiazole-7-carboxylate

• ChemBase ID: 68351
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: s1c(nc2c1c(ccc2)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cccc2c1sc(n2)N
• InChI: InChI=1S/C9H8N2O2S/c1-13-8(12)5-3-2-4-6-7(5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
• InChIKey: JIASYIASCIMIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1,3-benzothiazole-7-carboxylate
• IUPAC Traditional name: methyl 2-amino-1,3-benzothiazole-7-carboxylate
• Synonyms: Methyl 2-aminobenzo[d]thiazole-7-carboxylate

Database IDs

• CAS Number: 209459-11-0
• MDL Number: MFCD09263762
• PubChem SID: 162034082
• PubChem CID: 10910742

CALCULATED PROPERTIES

• Acid pKa: 15.601832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9699458
• LogD (pH = 7.4): 1.9722434
• Log P: 1.9722728
• Molar Refractivity: 53.3277 cm^3
• Polarizability: 21.192074 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%