(2,5-dichloropyridin-4-yl)methanamine

• ChemBase ID: 813706
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: C(N)c1cc(ncc1Cl)Cl
• Canonical SMILES: NCc1cc(Cl)ncc1Cl
• InChI: InChI=1S/C6H6Cl2N2/c7-5-3-10-6(8)1-4(5)2-9/h1,3H,2,9H2
• InChIKey: CEBCEMNXHZEMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichloropyridin-4-yl)methanamine
• IUPAC Traditional name: (2,5-dichloropyridin-4-yl)methanamine
• Synonyms: (2,5-dichloropyridin-4-yl)methanamine

Database IDs

• CAS Number: 1060815-52-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5682306
• LogD (pH = 7.4): -0.19067892
• Log P: 1.3096083
• Molar Refractivity: 43.0454 cm^3
• Polarizability: 16.653841 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%