2-{methyl[4-(propan-2-yl)-1,3-benzothiazol-2-yl]amino}acetic acid

• ChemBase ID: 116081
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc2c(s1)cccc2C(C)C)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(ccc2)C(C)C)C
• InChI: InChI=1S/C13H16N2O2S/c1-8(2)9-5-4-6-10-12(9)14-13(18-10)15(3)7-11(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
• InChIKey: JERRRHPXHSILSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[4-(propan-2-yl)-1,3-benzothiazol-2-yl]amino}acetic acid
• IUPAC Traditional name: [(4-isopropyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(4-isopropyl-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091840
• PubChem SID: 162100753
• PubChem CID: 56724771

CALCULATED PROPERTIES

• Acid pKa: 4.78889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8292441
• LogD (pH = 7.4): 1.055538
• Log P: 3.6287582
• Molar Refractivity: 71.306 cm^3
• Polarizability: 28.228443 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.882

Product Information

• Purity: 95%