methyl 2-amino-2-(3-methylphenyl)acetate

• ChemBase ID: 116828
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C(c1cc(ccc1)C)N)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)N
• InChI: InChI=1S/C10H13NO2/c1-7-4-3-5-8(6-7)9(11)10(12)13-2/h3-6,9H,11H2,1-2H3
• InChIKey: HPQOSIYPZHTTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3-methylphenyl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(3-methylphenyl)acetate
• Synonyms: methyl amino(3-methylphenyl)acetate hydrochloride; methyl amino(3-methylphenyl)acetate

Database IDs

• MDL Number: MFCD09055370; MFCD13194017
• PubChem SID: 162101811
• PubChem CID: 45496516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19948566
• LogD (pH = 7.4): 1.3640739
• Log P: 1.4482692
• Molar Refractivity: 50.1716 cm^3
• Polarizability: 19.90118 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.387

Product Information

• Purity: 95+%
• Salt Data: HCl