N-(2-aminoethyl)-3,5-dichloropyridin-2-amine

• ChemBase ID: 258150
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: n1c(c(cc(c1)Cl)Cl)NCCN
• Canonical SMILES: NCCNc1ncc(cc1Cl)Cl
• InChI: InChI=1S/C7H9Cl2N3/c8-5-3-6(9)7(12-4-5)11-2-1-10/h3-4H,1-2,10H2,(H,11,12)
• InChIKey: QIGRZNVMHAYSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3,5-dichloropyridin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-3,5-dichloropyridin-2-amine
• Synonyms: N-(2-aminoethyl)-N-(3,5-dichloropyridin-2-yl)amine

Database IDs

• MDL Number: MFCD09949535
• PubChem SID: 164314060
• PubChem CID: 23293789

CALCULATED PROPERTIES

• Acid pKa: 18.450718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.764694
• LogD (pH = 7.4): -0.9220916
• Log P: 1.2339146
• Molar Refractivity: 51.9678 cm^3
• Polarizability: 19.597528 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%