2-methylpropyl 2-amino-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 114623
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(s1)cc(C(=O)OCC(C)C)cc2)N
• Canonical SMILES: CC(COC(=O)c1ccc2c(c1)sc(n2)N)C
• InChI: InChI=1S/C12H14N2O2S/c1-7(2)6-16-11(15)8-3-4-9-10(5-8)17-12(13)14-9/h3-5,7H,6H2,1-2H3,(H2,13,14)
• InChIKey: LPVBAMUYNRVAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-amino-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-amino-1,3-benzothiazole-6-carboxylate
• Synonyms: Isobutyl 2-amino-1,3-benzothiazole-6-carboxylate

Database IDs

• MDL Number: MFCD06496321
• PubChem SID: 162101129
• PubChem CID: 4736792

CALCULATED PROPERTIES

• Acid pKa: 16.1989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2043445
• LogD (pH = 7.4): 3.2164197
• Log P: 3.2165759
• Molar Refractivity: 67.0719 cm^3
• Polarizability: 26.701736 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.94

Product Information

• Purity: 95+%