6-chloro-5-iodopyridin-3-amine

• ChemBase ID: 78433
• Molecular Formular: C5H4ClIN2
• Molecular Mass: 254.45613
• Monoisotopic Mass: 253.91077382
• SMILES: n1c(c(cc(c1)N)I)Cl
• Canonical SMILES: Nc1cnc(c(c1)I)Cl
• InChI: InChI=1S/C5H4ClIN2/c6-5-4(7)1-3(8)2-9-5/h1-2H,8H2
• InChIKey: QLJRHAUYZGWXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-iodopyridin-3-amine
• IUPAC Traditional name: 6-chloro-5-iodopyridin-3-amine
• Synonyms: 2-Chloro-3-iodo-5-pyridinamine; 6-Chloro-5-iodo-3-pyridinamine; 5-Amino-2-chloro-3-iodopyridine; 5-Amino-2-chloro-3-iodopyridine; 2-氯-3-碘-5-吡啶胺; 6-氯-5-碘-3-吡啶胺; 5-氨基-2-氯-3-碘吡啶

Database IDs

• CAS Number: 444902-32-3
• MDL Number: MFCD11977415
• PubChem SID: 162043200
• PubChem CID: 10901203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6798124
• LogD (pH = 7.4): 1.6798137
• Log P: 1.6798137
• Molar Refractivity: 47.8301 cm^3
• Polarizability: 17.901155 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-125 °C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41-50
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4ClIN2

DETAILS

Sigma Aldrich - 720003

Packaging
1 g in glass bottle