methyl 3-amino-4-(1H-pyrrol-1-yl)benzoate

• ChemBase ID: 51907
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c2c(cc(C(=O)OC)cc2)N)cccc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)n1cccc1
• InChI: InChI=1S/C12H12N2O2/c1-16-12(15)9-4-5-11(10(13)8-9)14-6-2-3-7-14/h2-8H,13H2,1H3
• InChIKey: XGNKITGOYJEYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(pyrrol-1-yl)benzoate
• Synonyms: Methyl 3-amino-4-(1H-pyrrol-1-yl)benzoate

Database IDs

• MDL Number: MFCD16890131
• PubChem SID: 162056670
• PubChem CID: 49757482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.923167
• LogD (pH = 7.4): 1.9261616
• Log P: 1.9262
• Molar Refractivity: 72.5361 cm^3
• Polarizability: 23.866665 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%