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

• ChemBase ID: 10979
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c(s1)cccc2)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H10N2O2S/c13-9(14)5-6-11-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: XIDIZOFBBGMQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104344-75-4
• MDL Number: MFCD00520414
• PubChem SID: 160974286
• PubChem CID: 842060

CALCULATED PROPERTIES

• Acid pKa: 4.8023524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1355526
• LogD (pH = 7.4): -0.63023114
• Log P: 1.7855033
• Molar Refractivity: 57.5798 cm^3
• Polarizability: 22.794712 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.229

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%