4-[(1,3-benzothiazol-2-yl)amino]butanoic acid

• ChemBase ID: 250093
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc2c(s1)cccc2)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H12N2O2S/c14-10(15)6-3-7-12-11-13-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
• InChIKey: WSZSGKXXFYVFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-benzothiazol-2-yl)amino]butanoic acid
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-ylamino)butanoic acid
• Synonyms: 4-(1,3-benzothiazol-2-ylamino)butanoic acid

Database IDs

• MDL Number: MFCD07339185
• PubChem SID: 164306003
• PubChem CID: 7130653

CALCULATED PROPERTIES

• Acid pKa: 4.762167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3902674
• LogD (pH = 7.4): -0.37685052
• Log P: 2.0686462
• Molar Refractivity: 62.3348 cm^3
• Polarizability: 24.63138 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%