methyl 4-aminopyridine-3-carboxylate

• ChemBase ID: 89213
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1cc(c(cc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnccc1N
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)5-4-9-3-2-6(5)8/h2-4H,1H3,(H2,8,9)
• InChIKey: OCARFFAPQGYGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminopyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-aminopyridine-3-carboxylate
• Synonyms: Methyl 4-aminopyridine-3-carboxylate; Methyl 4-aminonicotinate 98%; 4-Aminonicotinic acid methyl ester; Methyl 4-aminonicotinate; Methyl 4-aminonicotinate; 4-氨基烟酸甲酯

Database IDs

• CAS Number: 16135-36-7
• MDL Number: MFCD00955996
• PubChem SID: 162076096
• PubChem CID: 592353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3478387
• LogD (pH = 7.4): 0.3673816
• Log P: 0.5801244
• Molar Refractivity: 40.6268 cm^3
• Polarizability: 15.021859 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C; 172-174°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%; 98%