6-chloro-2-(piperazin-1-yl)pyridin-3-amine

• ChemBase ID: 53725
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: c1(nc(ccc1N)Cl)N1CCNCC1
• Canonical SMILES: Nc1ccc(nc1N1CCNCC1)Cl
• InChI: InChI=1S/C9H13ClN4/c10-8-2-1-7(11)9(13-8)14-5-3-12-4-6-14/h1-2,12H,3-6,11H2
• InChIKey: FMTNTOUEYHYIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(piperazin-1-yl)pyridin-3-amine
• IUPAC Traditional name: 6-chloro-2-(piperazin-1-yl)pyridin-3-amine
• Synonyms: 6-Chloro-2-(piperazin-1-yl)pyridin-3-amine

Database IDs

• MDL Number: MFCD18157671
• PubChem SID: 162058488
• PubChem CID: 53396475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0519474
• LogD (pH = 7.4): -0.49360183
• Log P: 0.9174423
• Molar Refractivity: 59.9651 cm^3
• Polarizability: 21.807816 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 124 °C; 123-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%