methyl 2-amino-5-(4-chlorophenoxy)benzoate

• ChemBase ID: 282667
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: c1(C(=O)OC)c(ccc(c1)Oc1ccc(Cl)cc1)N
• Canonical SMILES: COC(=O)c1cc(ccc1N)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClNO3/c1-18-14(17)12-8-11(6-7-13(12)16)19-10-4-2-9(15)3-5-10/h2-8H,16H2,1H3
• InChIKey: DIUBGOGVZQHIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-chlorophenoxy)benzoate
• IUPAC Traditional name: methyl 2-amino-5-(4-chlorophenoxy)benzoate
• Synonyms: methyl 2-amino-5-(4-chlorophenoxy)benzoate

Database IDs

• MDL Number: MFCD13343853
• PubChem SID: 180668198
• PubChem CID: 54595461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9020026
• LogD (pH = 7.4): 3.902127
• Log P: 3.9021287
• Molar Refractivity: 73.8293 cm^3
• Polarizability: 28.093521 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.935

Product Information

• Purity: 95%