methyl 2-(5-amino-2-methylphenoxy)propanoate hydrochloride

• ChemBase ID: 278689
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(OC(C(=O)OC)C)cc(N)ccc1C.Cl
• Canonical SMILES: CC(C(=O)OC)Oc1cc(N)ccc1C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-7-4-5-9(12)6-10(7)15-8(2)11(13)14-3;/h4-6,8H,12H2,1-3H3;1H
• InChIKey: NMSILUSJBKCGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-amino-2-methylphenoxy)propanoate hydrochloride
• IUPAC Traditional name: methyl 2-(5-amino-2-methylphenoxy)propanoate hydrochloride
• Synonyms: methyl 2-(5-amino-2-methylphenoxy)propanoate hydrochloride

Database IDs

• MDL Number: MFCD20233499
• PubChem SID: 164334599
• PubChem CID: 53626278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6652032
• LogD (pH = 7.4): 1.6923541
• Log P: 1.6927116
• Molar Refractivity: 57.6104 cm^3
• Polarizability: 22.05138 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%