methyl 2-(3-aminophenyl)acetate

• ChemBase ID: 90196
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C(Cc1cccc(c1)N)OC
• Canonical SMILES: COC(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6,10H2,1H3
• InChIKey: BVKGNQRDVFGNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-aminophenyl)acetate
• IUPAC Traditional name: methyl 2-(3-aminophenyl)acetate
• Synonyms: methyl (3-aminophenyl)acetate; 3-Aminophenylacetic acid methyl ester; 3-(2-Methoxy-2-oxoethyl)aniline; Methyl 3-aminophenylacetate; Methyl 2-(3-aminophenyl)acetate

Database IDs

• CAS Number: 52913-11-8
• MDL Number: MFCD07366754
• PubChem SID: 162077034
• PubChem CID: 13054266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9054094
• LogD (pH = 7.4): 0.9276708
• Log P: 0.9279622
• Molar Refractivity: 46.8351 cm^3
• Polarizability: 17.755497 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%; 97%