4-(pyridin-2-yl)piperazine-1-carbonyl chloride hydrochloride

• ChemBase ID: 122474
• Molecular Formular: C10H13Cl2N3O
• Molecular Mass: 262.13572
• Monoisotopic Mass: 261.04356741
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)Cl.Cl
• Canonical SMILES: ClC(=O)N1CCN(CC1)c1ccccn1.Cl
• InChI: InChI=1S/C10H12ClN3O.ClH/c11-10(15)14-7-5-13(6-8-14)9-3-1-2-4-12-9;/h1-4H,5-8H2;1H
• InChIKey: YROSVBLGUKHVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)piperazine-1-carbonyl chloride hydrochloride
• IUPAC Traditional name: 4-(pyridin-2-yl)piperazine-1-carbonyl chloride hydrochloride
• Synonyms: 4-(pyridin-2-yl)piperazine-1-carbonyl chloride hydrochloride

Database IDs

• PubChem SID: 162216827
• PubChem CID: 51051866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6717867
• LogD (pH = 7.4): 1.4968805
• Log P: 1.5388154
• Molar Refractivity: 59.6775 cm^3
• Polarizability: 22.162756 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl