3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid

• ChemBase ID: 249568
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: n1c(sc2c1cccc2)CC(CC(=O)O)(CC)C
• Canonical SMILES: CCC(Cc1nc2c(s1)cccc2)(CC(=O)O)C
• InChI: InChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)
• InChIKey: GIBIKRFPDXOAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
• Synonyms: 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid

Database IDs

• MDL Number: MFCD06655911
• PubChem SID: 164305478
• PubChem CID: 4962493

CALCULATED PROPERTIES

• Acid pKa: 4.896407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8364716
• LogD (pH = 7.4): 1.070443
• Log P: 3.537603
• Molar Refractivity: 70.6884 cm^3
• Polarizability: 29.019962 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.547

Product Information

• Purity: 95%