methyl 2-amino-2-methyl-3-phenoxypropanoate hydrochloride

• ChemBase ID: 270358
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(C(=O)OC)(COc1ccccc1)(N)C.Cl
• Canonical SMILES: COC(=O)C(COc1ccccc1)(N)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-11(12,10(13)14-2)8-15-9-6-4-3-5-7-9;/h3-7H,8,12H2,1-2H3;1H
• InChIKey: PTSWHQHKSXWRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-methyl-3-phenoxypropanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-methyl-3-phenoxypropanoate hydrochloride
• Synonyms: methyl 2-amino-2-methyl-3-phenoxypropanoate hydrochloride

Database IDs

• MDL Number: MFCD17480375
• PubChem SID: 164326268
• PubChem CID: 50988537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.022589432
• LogD (pH = 7.4): 1.190718
• Log P: 1.2871903
• Molar Refractivity: 55.7833 cm^3
• Polarizability: 22.506584 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%