methyl 3-aminopyridine-4-carboxylate

• ChemBase ID: 42602
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)OC)c(N)cncc1
• Canonical SMILES: COC(=O)c1ccncc1N
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,8H2,1H3
• InChIKey: XLQIGLBALJNHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminopyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-aminopyridine-4-carboxylate
• Synonyms: Methyl 3-aminoisonicotinate; 3-Aminopyridine-4-carboxylic acid methyl ester; Methyl 3-aminopyridine-4-carboxylate; 3-amino isonicotinic acid methyl ester; Methyl 3-aminoisonicotinate; methyl 3-aminopyridine-4-carboxylate; Methyl 3-aminopyridine-4-carboxylate

Database IDs

• CAS Number: 55279-30-6; 64188-97-2
• MDL Number: MFCD02082535
• PubChem SID: 162047365
• PubChem CID: 1488824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5747004
• LogD (pH = 7.4): 0.5800556
• Log P: 0.5801244
• Molar Refractivity: 40.6268 cm^3
• Polarizability: 15.026659 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C; 84-86°C
• Hydrophobicity(logP): 1.241

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 95+%; 97%; 98%