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

• ChemBase ID: 43094
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(C(c1ccc(cc1)C)N)OC.Cl
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7-3-5-8(6-4-7)9(11)10(12)13-2;/h3-6,9H,11H2,1-2H3;1H
• InChIKey: FPOOPAKVFDSBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08456676
• PubChem SID: 162047857
• PubChem CID: 24213780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2006132
• LogD (pH = 7.4): 1.3642875
• Log P: 1.4482692
• Molar Refractivity: 50.1716 cm^3
• Polarizability: 19.901134 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C; 193 - 195 °C; 193-195°C
• Hydrophobicity(logP): 1.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%