3-iodopyridin-4-amine

• ChemBase ID: 28668
• Molecular Formular: C5H5IN2
• Molecular Mass: 220.01107
• Monoisotopic Mass: 219.94974617
• SMILES: c1(c(cncc1)I)N
• Canonical SMILES: Nc1ccncc1I
• InChI: InChI=1S/C5H5IN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
• InChIKey: ZGOCEDVVZKFHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyridin-4-amine
• IUPAC Traditional name: 3-iodopyridin-4-amine
• Synonyms: 3-iodopyridin-4-amine; 3-Iodo-4-pyridinamine; 3-Iodo-4-aminopyridine; 4-Amino-3-iodopyridine; 4-Amino-3-iodopyridine; 3-Iodo-pyridin-4-ylamine; 4-氨基-3-碘吡啶

Database IDs

• CAS Number: 88511-27-7
• MDL Number: MFCD02663853
• PubChem SID: 160991975
• PubChem CID: 1516510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08464715
• LogD (pH = 7.4): 0.59991
• Log P: 0.8555919
• Molar Refractivity: 41.964 cm^3
• Polarizability: 15.842056 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °C
• Hydrophobicity(logP): 1.564

Safety Information

• Storage Warning: Air & Light Sensitive; Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H315-H319-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5IN2

DETAILS

Sigma Aldrich - 734780

Packaging
1 g in glass bottle