potassium 2-[(1,3-benzothiazol-2-yl)amino]acetate

• ChemBase ID: 250301
• Molecular Formular: C9H7KN2O2S
• Molecular Mass: 246.32738
• Monoisotopic Mass: 245.98653015
• SMILES: c1(nc2c(s1)cccc2)NCC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)CNc1nc2c(s1)cccc2.[K+]
• InChI: InChI=1S/C9H8N2O2S.K/c12-8(13)5-10-9-11-6-3-1-2-4-7(6)14-9;/h1-4H,5H2,(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: PNUDYNDJFVJPOK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(1,3-benzothiazol-2-yl)amino]acetate
• IUPAC Traditional name: potassium 2-(1,3-benzothiazol-2-ylamino)acetate
• Synonyms: potassium (1,3-benzothiazol-2-ylamino)acetate

Database IDs

• MDL Number: MFCD08444085
• PubChem SID: 164306211
• PubChem CID: 43810450

CALCULATED PROPERTIES

• Acid pKa: 4.5528636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62066895
• LogD (pH = 7.4): -1.126355
• Log P: 1.4616619
• Molar Refractivity: 63.7175 cm^3
• Polarizability: 20.847075 Å^3
• Polar Surface Area: 65.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.84

Product Information

• Purity: 95%