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

• ChemBase ID: 116831
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C(c1cc(OC)ccc1)N)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)OC)N
• InChI: InChI=1S/C10H13NO3/c1-13-8-5-3-4-7(6-8)9(11)10(12)14-2/h3-6,9H,11H2,1-2H3
• InChIKey: KCVSBDOYFPXLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661103
• PubChem SID: 162102437
• PubChem CID: 3367359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37770587
• LogD (pH = 7.4): 0.70924735
• Log P: 0.7771766
• Molar Refractivity: 51.5936 cm^3
• Polarizability: 20.66215 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.045

Product Information

• Purity: 95+%
• Salt Data: HCl