3,5-dichloropyridin-4-amine

• ChemBase ID: 13731
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1c(c(c(cn1)Cl)N)Cl
• Canonical SMILES: Clc1cncc(c1N)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)
• InChIKey: ISIQAMHROGZHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridin-4-amine
• IUPAC Traditional name: 3,5-dichloropyridin-4-amine
• Synonyms: 3,5-Dichloropyridin-4-amine; 3,5-Dichloro-4-pyridinamine; 4-Amino-3,5-dichloropyridine; 3,5-Dichloro-4-aminopyridine; 3,5-Dichloropyridin-4-ylamine; 3,5-dichloropyridin-4-amine; 4-Amino-3,5-dichloropyridine; 4-氨基-3,5-二氯吡啶

Database IDs

• CAS Number: 22889-78-7
• EC Number: 245-304-6
• MDL Number: MFCD00125023
• Beilstein Number: 120547
• PubChem SID: 160977038
• PubChem CID: 89888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8694503
• LogD (pH = 7.4): 1.1296744
• Log P: 1.1347368
• Molar Refractivity: 38.2111 cm^3
• Polarizability: 14.435774 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C; 159-163°C; 159-163°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; 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: 97%; 98%; 98+%

DETAILS

Toronto Research Chemicals - A604705

4-Amino-3,5-dichloropyridine is a metabolite of the selective phosphodiesterase 4 (PDE4) inhibitor, Roflumilast (R639700).

REFERENCES

• Jeffrey, A.D. et al.: Drug Chem. Toxicol., 25, 93 (2002)
• Cassidy, K.C. et al.: J. Pharmac. Biomed. Anal., 22, 869 (2002)