methyl 5-amino-2-iodopyridine-4-carboxylate

• ChemBase ID: 51834
• Molecular Formular: C7H7IN2O2
• Molecular Mass: 278.04715
• Monoisotopic Mass: 277.95522547
• SMILES: c1(C(=O)OC)c(cnc(c1)I)N
• Canonical SMILES: COC(=O)c1cc(I)ncc1N
• InChI: InChI=1S/C7H7IN2O2/c1-12-7(11)4-2-6(8)10-3-5(4)9/h2-3H,9H2,1H3
• InChIKey: GPLNDVUXASWQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-iodopyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-2-iodopyridine-4-carboxylate
• Synonyms: Methyl 5-amino-2-iodopyridine-4-carboxylate; Methyl 5-amino-2-iodoisonicotinate; Methyl 5-amino-2-iodopyridine-4-carboxylate

Database IDs

• CAS Number: 1242268-28-5
• MDL Number: MFCD16710297
• PubChem SID: 162056597
• PubChem CID: 49757545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5416543
• LogD (pH = 7.4): 1.5416565
• Log P: 1.5416565
• Molar Refractivity: 53.6974 cm^3
• Polarizability: 20.46348 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%