methyl 2-aminopyridine-4-carboxylate

• ChemBase ID: 51906
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(c1cc(ncc1)N)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)N
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3,(H2,8,9)
• InChIKey: SVWWNEYBEFASMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminopyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-aminopyridine-4-carboxylate
• Synonyms: Methyl 2-aminopyridine-4-carboxylate; Methyl 2-aminopyridine-4-carboxylate; 2-Aminopyridine-4-carboxylic acid methyl ester; Methyl 2-aminoisonicotinate; 2-Amino-4-pyridinecarboxylic Acid Methyl Ester; 2-Aminoisonicotinic Acid Methyl Ester; Methyl 2-Amino-4-pyridinecarboxylate; NSC 40138; Methyl 2-aminopyridine-4-carboxylate; 4-(Methoxycarbonyl)pyridin-2-amine; Methyl 2-aminoisonicotinate; 2-氨基异烟酸甲酯; 2-氨基吡啶-4-羧酸苯甲酸甲酯

Database IDs

• CAS Number: 6937/3/7; 6937-03-7
• EC Number: 000-000-0
• MDL Number: MFCD04039316
• Beilstein Number: 128642
• PubChem SID: 162056669
• PubChem CID: 236984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38773194
• LogD (pH = 7.4): 0.5225365
• Log P: 0.5245819
• Molar Refractivity: 40.9403 cm^3
• Polarizability: 15.025078 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Tan Solid
• Melting Point: 142-143°C; 144-148 °C; 145-149°C; 145-149°C; 146 - 147 °C; 146-147°C
• Hydrophobicity(logP): 0.511

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 41
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P280G-P305+P351+P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 704482

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M286840

A nitrogen monoxide synthetase inhibitor.

REFERENCES

• Epstein, A., et al.: J. Cell., 107, 43 (2001)
• Elkins, J., et al.: J. Biol. Chem., 278, 1802 (2001)
• Lee, K., et al.: J. Med. Chem., 50, 1675 (2001)