5-iodopyridine-2,3-diamine

• ChemBase ID: 43424
• Molecular Formular: C5H6IN3
• Molecular Mass: 235.02571
• Monoisotopic Mass: 234.96064521
• SMILES: n1c(c(cc(c1)I)N)N
• Canonical SMILES: Ic1cnc(c(c1)N)N
• InChI: InChI=1S/C5H6IN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)
• InChIKey: AFRXFIAZWJFIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyridine-2,3-diamine
• IUPAC Traditional name: 5-iodopyridine-2,3-diamine
• Synonyms: 2-Amino-5-iodo-3-pyridinylamine

Database IDs

• CAS Number: 426463-01-6
• MDL Number: MFCD10697693
• PubChem SID: 162048187
• PubChem CID: 21882766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2991911
• LogD (pH = 7.4): 0.61493534
• Log P: 0.6211235
• Molar Refractivity: 46.9779 cm^3
• Polarizability: 17.019814 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%