methyl 2-(3-amino-4-methoxyphenoxy)acetate hydrochloride

• ChemBase ID: 55036
• Molecular Formular: C10H14ClNO4
• Molecular Mass: 247.67546
• Monoisotopic Mass: 247.06113561
• SMILES: c1(cc(OCC(=O)OC)ccc1OC)N.Cl
• Canonical SMILES: COC(=O)COc1ccc(c(c1)N)OC.Cl
• InChI: InChI=1S/C10H13NO4.ClH/c1-13-9-4-3-7(5-8(9)11)15-6-10(12)14-2;/h3-5H,6,11H2,1-2H3;1H
• InChIKey: SFPMZOMIAGBZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-4-methoxyphenoxy)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(3-amino-4-methoxyphenoxy)acetate hydrochloride
• Synonyms: Methyl (3-amino-4-methoxyphenoxy)acetate hydrochloride

Database IDs

• MDL Number: MFCD18205941
• PubChem SID: 162059799
• PubChem CID: 46786072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4451535
• LogD (pH = 7.4): 0.45275688
• Log P: 0.4528547
• Molar Refractivity: 54.5385 cm^3
• Polarizability: 21.002073 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false