ethyl N-(6-amino-1,3-benzothiazol-2-yl)carbamate

• ChemBase ID: 265757
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(nc2c(s1)cc(N)cc2)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C10H11N3O2S/c1-2-15-10(14)13-9-12-7-4-3-6(11)5-8(7)16-9/h3-5H,2,11H2,1H3,(H,12,13,14)
• InChIKey: BYHHBCFFWHVHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(6-amino-1,3-benzothiazol-2-yl)carbamate
• IUPAC Traditional name: ethyl N-(6-amino-1,3-benzothiazol-2-yl)carbamate
• Synonyms: ethyl N-(6-amino-1,3-benzothiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD09803607
• PubChem SID: 164321667
• PubChem CID: 18069936

CALCULATED PROPERTIES

• Acid pKa: 12.105364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1816542
• LogD (pH = 7.4): 2.1825852
• Log P: 2.1826053
• Molar Refractivity: 62.5376 cm^3
• Polarizability: 24.189632 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%