2-[(1,3-benzothiazol-2-yl)amino]acetic acid

• ChemBase ID: 260115
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(nc2c(s1)cccc2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H8N2O2S/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)
• InChIKey: NQWYPNHFJRHOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]acetic acid
• IUPAC Traditional name: (1,3-benzothiazol-2-ylamino)acetic acid
• Synonyms: N-1,3-benzothiazol-2-ylglycine; 2-(1,3-benzothiazol-2-ylamino)acetic acid

Database IDs

• CAS Number: 91192-36-8
• MDL Number: MFCD00463455
• PubChem SID: 164316025
• PubChem CID: 459116

CALCULATED PROPERTIES

• Acid pKa: 4.5528636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62066895
• LogD (pH = 7.4): -1.126355
• Log P: 1.4616619
• Molar Refractivity: 52.8804 cm^3
• Polarizability: 20.959782 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%