2-(1,3-benzothiazol-2-ylmethoxy)acetic acid

• ChemBase ID: 25176
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: n1c(sc2c1cccc2)COCC(=O)O
• Canonical SMILES: OC(=O)COCc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NO3S/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13)
• InChIKey: RQFMQUWXKKGYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylmethoxy)acetic acid
• IUPAC Traditional name: (1,3-benzothiazol-2-ylmethoxy)acetic acid
• Synonyms: (1,3-Benzothiazol-2-ylmethoxy)acetic acid

Database IDs

• CAS Number: 99513-52-7
• MDL Number: MFCD00630273
• PubChem SID: 160988483
• PubChem CID: 2049789

CALCULATED PROPERTIES

• Acid pKa: 3.9650102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.006644959
• LogD (pH = 7.4): -1.6405975
• Log P: 1.5403982
• Molar Refractivity: 54.1074 cm^3
• Polarizability: 22.374016 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.428

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%