3-chloropyridin-4-amine

• ChemBase ID: 18440
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1cncc(c1N)Cl
• Canonical SMILES: Nc1ccncc1Cl
• InChI: InChI=1S/C5H5ClN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
• InChIKey: KJBKPRMEMJKXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridin-4-amine
• IUPAC Traditional name: 3-chloropyridin-4-amine
• Synonyms: 3-Chloro-4-aminopyridine; 3-Chloro-4-pyridinamine; 3-Chloropyrid-4-ylamine; 4-Amino-3-chloropyridine; 3-Chloro-pyridin-4-ylamine; 4-Amino-3-chloropyridine; 4-氨基-3-氯吡啶

Database IDs

• CAS Number: 19798-77-7
• EC Number: 000-000-0
• MDL Number: MFCD03984473
• PubChem SID: 160981747
• PubChem CID: 581853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38975063
• LogD (pH = 7.4): 0.3382112
• Log P: 0.5306921
• Molar Refractivity: 33.4063 cm^3
• Polarizability: 12.471977 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 49 - 51°C; 49-53°C
• Partition Coefficient: 0.591
• Hydrophobicity(logP): 1.154

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - A603655

4-Amino-3-chloropyridine is a chlorinated heteroarylamine. 4-Amino-3-chloropyridine is used in the preparation of inhibitor of phosphodiesterase type 4 (PDE4) as antiasthmatic agents as well as other pyridine based pharmaceutical agents

REFERENCES

• Ashton, M.J. et al.: J. Med. Chem., 37, 1696 (1994)