methyl 2-aminopyridine-3-carboxylate

• ChemBase ID: 42618
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)OC)c(nccc1)N
• Canonical SMILES: COC(=O)c1cccnc1N
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3,(H2,8,9)
• InChIKey: NZZDEODTCXHCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-aminopyridine-3-carboxylate
• Synonyms: Methyl 2-aminonicotinate; 2-Aminonicotinic acid methyl ester; Methyl pyridine-3-carboxylate; Methyl 2-aminonicotinate; 2-aminonicotinic acid methyl ester; methyl 2-aminopyridine-3-carboxylate; Methyl 2-aminonicotinate; Methyl 2-aminopyridine-3-carboxylate; 2-氨基烟酸甲酯; 2-氨基烟酸甲酯; 2-氨基吡啶-3-甲酸甲酯

Database IDs

• CAS Number: 14667-47-1
• MDL Number: MFCD00128872
• PubChem SID: 162047381
• PubChem CID: 351633

CALCULATED PROPERTIES

• Acid pKa: 18.894941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0140828
• LogD (pH = 7.4): 1.1721079
• Log P: 1.1745819
• Molar Refractivity: 40.9403 cm^3
• Polarizability: 15.025845 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C; 83 - 85 °C; 83-85°C; 84 - 86°C
• Hydrophobicity(logP): -0.99

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 95%; 96%; 97%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 715107

Packaging
1, 5 g in glass bottle