2-chloro-5-iodopyridin-3-amine

• ChemBase ID: 143377
• Molecular Formular: C5H4ClIN2
• Molecular Mass: 254.45613
• Monoisotopic Mass: 253.91077382
• SMILES: c1c(cnc(c1N)Cl)I
• Canonical SMILES: Ic1cnc(c(c1)N)Cl
• InChI: InChI=1S/C5H4ClIN2/c6-5-4(8)1-3(7)2-9-5/h1-2H,8H2
• InChIKey: CIKQIWYGYUILOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodopyridin-3-amine
• IUPAC Traditional name: 2-chloro-5-iodopyridin-3-amine
• Synonyms: 2-Chloro-5-iodo-3-pyrimidine; 3-Amino-2-chloro-5-iodopyridine; 2-CHLORO-5-IODO-PYRIDIN-3-YLAMINE; 2-氯-5-碘-3-嘧啶; 3-氨基-2-氯-5-碘吡啶

Database IDs

• CAS Number: 426463-09-4
• MDL Number: MFCD04038465
• PubChem SID: 162237597
• PubChem CID: 1514296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6798129
• LogD (pH = 7.4): 1.6798137
• Log P: 1.6798137
• Molar Refractivity: 47.8301 cm^3
• Polarizability: 17.897512 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-133 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H4ClIN2

DETAILS

Sigma Aldrich - 720372

Packaging
1 g in glass bottle