2-amino-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 11479
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(nc2c(s1)cc(C(=O)NCCO)cc2)N
• Canonical SMILES: OCCNC(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C10H11N3O2S/c11-10-13-7-2-1-6(5-8(7)16-10)9(15)12-3-4-14/h1-2,5,14H,3-4H2,(H2,11,13)(H,12,15)
• InChIKey: RFOHWXSAMNZVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-Amino-benzothiazole-6-carboxylic acid (2-hydroxy-ethyl)-amide; 2-Amino-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide

Database IDs

• CAS Number: 313504-87-9
• MDL Number: MFCD00447623
• PubChem SID: 160974786
• PubChem CID: 3147181

CALCULATED PROPERTIES

• Acid pKa: 14.599669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33537292
• LogD (pH = 7.4): 0.35278323
• Log P: 0.35301018
• Molar Refractivity: 61.5698 cm^3
• Polarizability: 23.914534 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.291

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%