octahydro-1H-pyrido[1,2-a]piperazine dihydrochloride

• ChemBase ID: 256348
• Molecular Formular: C8H18Cl2N2
• Molecular Mass: 213.14792
• Monoisotopic Mass: 212.08470395
• SMILES: N12C(CNCC1)CCCC2.Cl.Cl
• Canonical SMILES: C1CCC2N(C1)CCNC2.Cl.Cl
• InChI: InChI=1S/C8H16N2.2ClH/c1-2-5-10-6-4-9-7-8(10)3-1;;/h8-9H,1-7H2;2*1H
• InChIKey: QZVLTIYFENRBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrido[1,2-a]piperazine dihydrochloride
• IUPAC Traditional name: octahydro-1H-pyrido[1,2-a]piperazine dihydrochloride
• Synonyms: octahydro-2H-pyrido[1,2-a]pyrazine dihydrochloride

Database IDs

• CAS Number: 113570-68-6
• MDL Number: MFCD10686862
• PubChem SID: 164312258
• PubChem CID: 42952164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7722077
• LogD (pH = 7.4): -1.7454169
• Log P: 0.5643743
• Molar Refractivity: 42.5557 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.947

Product Information

• Purity: 95%