methyl 2-amino-2-(4-methoxyphenyl)acetate hydrochloride

• ChemBase ID: 43095
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(C(c1ccc(cc1)OC)N)OC.Cl
• Canonical SMILES: COC(=O)C(c1ccc(cc1)OC)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-13-8-5-3-7(4-6-8)9(11)10(12)14-2;/h3-6,9H,11H2,1-2H3;1H
• InChIKey: VUEACPSVBZTUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09152735
• PubChem SID: 162047858
• PubChem CID: 22492268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43317935
• LogD (pH = 7.4): 0.70000345
• Log P: 0.7771766
• Molar Refractivity: 51.5936 cm^3
• Polarizability: 20.662111 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 186 °C; 183-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%