2-(2-amino-1,3-thiazol-4-yl)-5-methoxyphenol

• ChemBase ID: 229825
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c(c2c(cc(cc2)OC)O)csc1N
• Canonical SMILES: COc1ccc(c(c1)O)c1csc(n1)N
• InChI: InChI=1S/C10H10N2O2S/c1-14-6-2-3-7(9(13)4-6)8-5-15-10(11)12-8/h2-5,13H,1H3,(H2,11,12)
• InChIKey: CYMNSEWJAXMDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-5-methoxyphenol
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-5-methoxyphenol
• Synonyms: 2-(2-Amino-thiazol-4-yl)-5-methoxy-phenol

Database IDs

• MDL Number: MFCD03475947
• PubChem SID: 164285735
• PubChem CID: 2326298

CALCULATED PROPERTIES

• Acid pKa: 8.51641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.046033
• LogD (pH = 7.4): 2.0272007
• Log P: 2.0592017
• Molar Refractivity: 58.6484 cm^3
• Polarizability: 23.30509 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%