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

• ChemBase ID: 250261
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c(s1)cccc2)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H10N2O2S/c1-6(9(13)14)11-10-12-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,11,12)(H,13,14)
• InChIKey: UCKLRJLHKVCNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07343835
• PubChem SID: 164306171
• PubChem CID: 16226735

CALCULATED PROPERTIES

• Acid pKa: 4.577768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2375278
• LogD (pH = 7.4): -0.51749843
• Log P: 2.059888
• Molar Refractivity: 57.3743 cm^3
• Polarizability: 22.794987 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.621

Product Information

• Purity: 95%