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

• ChemBase ID: 116829
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C(c1ccc(cc1)C)N)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C)N
• InChI: InChI=1S/C10H13NO2/c1-7-3-5-8(6-4-7)9(11)10(12)13-2/h3-6,9H,11H2,1-2H3
• InChIKey: KHUUENJNFACTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08456676; MFCD00858982
• PubChem SID: 162102209
• PubChem CID: 4357196

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

• Partition Coefficient: 1.35
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl