4-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)(methyl)amino]butanoic acid

• ChemBase ID: 281417
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCN(C1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C12H14N2O4S/c1-14(8-4-7-11(15)16)12-9-5-2-3-6-10(9)19(17,18)13-12/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
• InChIKey: BNSXBJKKUDQORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)(methyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)(methyl)amino]butanoic acid
• Synonyms: 4-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)(methyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD12540204
• PubChem SID: 180666948
• PubChem CID: 43151887

CALCULATED PROPERTIES

• Acid pKa: 3.413039
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4949833
• LogD (pH = 7.4): -2.7975519
• Log P: 0.3888381
• Molar Refractivity: 69.9818 cm^3
• Polarizability: 27.234365 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%