4,5-dichloropyridin-2-amine

• ChemBase ID: 90259
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: n1c(cc(c(c1)Cl)Cl)N
• Canonical SMILES: Nc1ncc(c(c1)Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-3-1-5(8)9-2-4(3)7/h1-2H,(H2,8,9)
• InChIKey: CRRAQLWJVYODCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyridin-2-amine
• IUPAC Traditional name: 4,5-dichloropyridin-2-amine
• Synonyms: 2-Amino-4,5-dichloropyridine; 4,5-dichloropyridin-2-amine

Database IDs

• CAS Number: 188577-68-6
• MDL Number: MFCD07437842
• PubChem SID: 162077093
• PubChem CID: 10773304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.717372
• LogD (pH = 7.4): 1.7290434
• Log P: 1.7291943
• Molar Refractivity: 38.5246 cm^3
• Polarizability: 14.435658 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.79

Safety Information

• Storage Warning: Toxic/Store under Argon

Product Information

• Purity: 95%; 98%