methyl 4-[(1,3-benzothiazol-2-yl)amino]butanoate

• ChemBase ID: 255740
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(s1)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H14N2O2S/c1-16-11(15)7-4-8-13-12-14-9-5-2-3-6-10(9)17-12/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
• InChIKey: WMXMQPTVUBNFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686685
• PubChem SID: 164311650
• PubChem CID: 10901058

CALCULATED PROPERTIES

• Acid pKa: 15.671981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4170194
• LogD (pH = 7.4): 2.420013
• Log P: 2.420051
• Molar Refractivity: 67.1039 cm^3
• Polarizability: 26.720678 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%