methyl 2-(2-aminophenyl)acetate hydrochloride

• ChemBase ID: 285791
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(Cc1c(N)cccc1)OC.Cl
• Canonical SMILES: COC(=O)Cc1ccccc1N.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)6-7-4-2-3-5-8(7)10;/h2-5H,6,10H2,1H3;1H
• InChIKey: OZMUKUBEEKGADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-aminophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(2-aminophenyl)acetate hydrochloride
• Synonyms: methyl 2-(2-aminophenyl)acetate hydrochloride

Database IDs

• CAS Number: 49851-36-7
• MDL Number: MFCD07371496
• PubChem SID: 180671322
• PubChem CID: 5743388

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

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%; 95+%