methyl 5-amino-2-chloropyridine-4-carboxylate

• ChemBase ID: 89172
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: n1c(cc(c(c1)N)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ncc1N
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-6(8)10-3-5(4)9/h2-3H,9H2,1H3
• InChIKey: CERGHRQGKYIIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-chloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-2-chloropyridine-4-carboxylate
• Synonyms: Methyl 5-amino-2-chloropyridine-4-carboxylate; 5-Amino-2-chloro-4-(methoxycarbonyl)pyridine; Methyl 5-amino-2-chloroisonicotinate

Database IDs

• CAS Number: 1073182-59-8
• PubChem SID: 162076055
• PubChem CID: 53418344

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4043458
• LogD (pH = 7.4): 1.4043462
• Log P: 1.4043462
• Molar Refractivity: 46.4929 cm^3
• Polarizability: 17.017408 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store under Argon

Product Information

• Purity: 97%