4-iodopyridin-3-amine

• ChemBase ID: 16278
• Molecular Formular: C5H5IN2
• Molecular Mass: 220.01107
• Monoisotopic Mass: 219.94974617
• SMILES: c1cncc(c1I)N
• Canonical SMILES: Nc1cnccc1I
• InChI: InChI=1S/C5H5IN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2
• InChIKey: ZJRSKTXMSIVNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105752-11-2
• MDL Number: MFCD04971334
• PubChem SID: 160979585
• PubChem CID: 819132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81981003
• LogD (pH = 7.4): 0.855118
• Log P: 0.8555919
• Molar Refractivity: 41.964 cm^3
• Polarizability: 15.840132 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-68°C; 65-70 °C; 69.2-69.5°C

Safety Information

• Storage Warning: Air & Light Sensitive; 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: 97%; 98%
• Empirical Formula (Hill Notation): C5H5IN2

DETAILS

Sigma Aldrich - 736023

Packaging
500 mg in glass bottle