3-iodo-2-methoxypyridin-4-amine

• ChemBase ID: 45137
• Molecular Formular: C6H7IN2O
• Molecular Mass: 250.03705
• Monoisotopic Mass: 249.96031085
• SMILES: c1(c(nccc1N)OC)I
• Canonical SMILES: COc1nccc(c1I)N
• InChI: InChI=1S/C6H7IN2O/c1-10-6-5(7)4(8)2-3-9-6/h2-3H,1H3,(H2,8,9)
• InChIKey: ZTZOSAQQMYQVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methoxypyridin-4-amine
• IUPAC Traditional name: 3-iodo-2-methoxypyridin-4-amine
• Synonyms: 3-Iodo-2-methoxy-4-pyridinamine

Database IDs

• CAS Number: 1190198-21-0
• MDL Number: MFCD12922699
• PubChem SID: 162049900
• PubChem CID: 45588387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0816265
• LogD (pH = 7.4): 1.2889051
• Log P: 1.2923782
• Molar Refractivity: 48.7407 cm^3
• Polarizability: 18.421083 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 69 °C; 68-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%