methyl 2-(2-aminophenyl)acetate

• ChemBase ID: 69123
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(Cc1c(cccc1)N)OC
• Canonical SMILES: COC(=O)Cc1ccccc1N
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3
• InChIKey: BWQBYHGDMBHIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-aminophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-aminophenyl)acetate
• Synonyms: Methyl 2-(2-aminophenyl)acetate; METHYL (2-AMINO-PHENYL)-ACETATE

Database IDs

• CAS Number: 35613-44-6
• MDL Number: MFCD04973395
• PubChem SID: 162034852
• PubChem CID: 5743389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92253256
• LogD (pH = 7.4): 0.9278934
• Log P: 0.9279622
• Molar Refractivity: 46.8351 cm^3
• Polarizability: 17.755697 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%