1-(3,5-dichloropyridin-4-yl)piperazine

• ChemBase ID: 86712
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: N1(c2c(cncc2Cl)Cl)CCNCC1
• Canonical SMILES: Clc1cncc(c1N1CCNCC1)Cl
• InChI: InChI=1S/C9H11Cl2N3/c10-7-5-13-6-8(11)9(7)14-3-1-12-2-4-14/h5-6,12H,1-4H2
• InChIKey: GPCFTLKHUONISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloropyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(3,5-dichloropyridin-4-yl)piperazine
• Synonyms: 1-(3,5-Dichloropyridin-4-yl)piperazine; 1-(3,5-dichloro-4-pyridyl)piperazine

Database IDs

• CAS Number: 175277-80-2
• MDL Number: MFCD00221400
• PubChem SID: 162073828
• PubChem CID: 2799984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5826573
• LogD (pH = 7.4): 0.1602631
• Log P: 1.5357783
• Molar Refractivity: 58.6947 cm^3
• Polarizability: 22.55441 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%