methyl 2-[(4-hydroxyphenyl)amino]acetate hydrochloride

• ChemBase ID: 290113
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: O=C(OC)CNc1ccc(O)cc1.Cl
• Canonical SMILES: COC(=O)CNc1ccc(cc1)O.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-13-9(12)6-10-7-2-4-8(11)5-3-7;/h2-5,10-11H,6H2,1H3;1H
• InChIKey: VIGOGDYKHZFWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-hydroxyphenyl)amino]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[(4-hydroxyphenyl)amino]acetate hydrochloride
• Synonyms: Methyl 2-((4-hydroxyphenyl)amino)acetate hydrochloride

Database IDs

• CAS Number: 113210-35-8
• PubChem SID: 180675644
• PubChem CID: 18966447

CALCULATED PROPERTIES

• Acid pKa: 10.320113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.76288337
• LogD (pH = 7.4): 0.76577085
• Log P: 0.76633596
• Molar Refractivity: 49.0864 cm^3
• Polarizability: 18.386047 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%