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

• ChemBase ID: 14213
• Molecular Formular: C10H11ClN2O2S
• Molecular Mass: 258.72454
• Monoisotopic Mass: 258.02297628
• SMILES: c1(c2nc(sc2)N)cc(c(cc1)O)OC.Cl
• Canonical SMILES: COc1cc(ccc1O)c1csc(n1)N.Cl
• InChI: InChI=1S/C10H10N2O2S.ClH/c1-14-9-4-6(2-3-8(9)13)7-5-15-10(11)12-7;/h2-5,13H,1H3,(H2,11,12);1H
• InChIKey: CIQDTGLWNSNNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01897969
• PubChem SID: 160977520
• PubChem CID: 17389243

CALCULATED PROPERTIES

• Acid pKa: 9.467878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.043752
• LogD (pH = 7.4): 2.055328
• Log P: 2.0592017
• Molar Refractivity: 58.6484 cm^3
• Polarizability: 23.301706 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false