2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 241977
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: n1c(CC(=O)O)csc1COC
• Canonical SMILES: COCc1scc(n1)CC(=O)O
• InChI: InChI=1S/C7H9NO3S/c1-11-3-6-8-5(4-12-6)2-7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: URSIKUCWMDRHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(methoxymethyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD14529535
• PubChem SID: 164297887
• PubChem CID: 61553303

CALCULATED PROPERTIES

• Acid pKa: 3.774106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1357003
• LogD (pH = 7.4): -2.6753588
• Log P: 0.6045804
• Molar Refractivity: 43.0961 cm^3
• Polarizability: 16.824202 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.444

Product Information

• Purity: 95%