2-amino-1,3-benzothiazol-4-yl 2,2-dimethylpropanoate

• ChemBase ID: 71188
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: C(=O)(C(C)(C)C)Oc1c2nc(sc2ccc1)N
• Canonical SMILES: O=C(C(C)(C)C)Oc1cccc2c1nc(s2)N
• InChI: InChI=1S/C12H14N2O2S/c1-12(2,3)10(15)16-7-5-4-6-8-9(7)14-11(13)17-8/h4-6H,1-3H3,(H2,13,14)
• InChIKey: CCXTWMWNNZSMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazol-4-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: 2-amino-1,3-benzothiazol-4-yl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propionic acid 2-amino-benzothiazol-4-yl ester

Database IDs

• PubChem SID: 162103805
• PubChem CID: 71299913

CALCULATED PROPERTIES

• Acid pKa: 16.729143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3720613
• LogD (pH = 7.4): 3.3755486
• Log P: 3.3755932
• Molar Refractivity: 66.1372 cm^3
• Polarizability: 26.70319 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false