6-iodopyridin-3-amine

• ChemBase ID: 142152
• Molecular Formular: C5H5IN2
• Molecular Mass: 220.01107
• Monoisotopic Mass: 219.94974617
• SMILES: c1cc(ncc1N)I
• Canonical SMILES: Ic1ccc(cn1)N
• InChI: InChI=1S/C5H5IN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2
• InChIKey: FHJURFWVUOSFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodopyridin-3-amine
• IUPAC Traditional name: 6-iodopyridin-3-amine
• Synonyms: 5-Amino-2-iodopyridine; 6-Iodo-3-pyridinamine; 5-AMino-2-iodopyridine; 5-氨基-2-碘吡啶

Database IDs

• CAS Number: 29958-12-1
• MDL Number: MFCD02706663
• PubChem SID: 162236382; 24883500
• PubChem CID: 2320576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88795274
• LogD (pH = 7.4): 0.8881767
• Log P: 0.88817954
• Molar Refractivity: 41.6721 cm^3
• Polarizability: 15.913221 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C; 63-67°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41-43
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H315-H319-H335; H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 646997

Packaging
1 g in glass bottle