methyl 4-(3-aminopyridin-2-yl)benzoate

• ChemBase ID: 43674
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(ncccc1N)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ncccc1N
• InChI: InChI=1S/C13H12N2O2/c1-17-13(16)10-6-4-9(5-7-10)12-11(14)3-2-8-15-12/h2-8H,14H2,1H3
• InChIKey: SXEBXNAKEFPTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-aminopyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(3-aminopyridin-2-yl)benzoate
• Synonyms: 3-Amino-2-[4-(methoxycarbonyl)phenyl]pyridine; Methyl 4-(3-aminopyridin-2-yl)benzoate; Methyl 4-(3-amino-2-pyridinyl)benzenecarboxylate

Database IDs

• CAS Number: 924869-19-2
• MDL Number: MFCD08689702
• PubChem SID: 162048437
• PubChem CID: 18526137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8825734
• LogD (pH = 7.4): 1.9620779
• Log P: 1.9632001
• Molar Refractivity: 65.391 cm^3
• Polarizability: 25.946882 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%