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

• ChemBase ID: 14125
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: C12N(CCCC1)CCNC2
• Canonical SMILES: C1CCC2N(C1)CCNC2
• InChI: InChI=1S/C8H16N2/c1-2-5-10-6-4-9-7-8(10)3-1/h8-9H,1-7H2
• InChIKey: ONHPOXROAPYCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrido[1,2-a]piperazine
• IUPAC Traditional name: octahydro-1H-pyrido[1,2-a]piperazine
• Synonyms: octahydro-1H-pyrido[1,2-a]piperazine; (+/-)-Octahydro-2H-pyrido[1,2-a]pyrazine; (+/-)-1,4-Diazabicyclo[4.4.0]decane; Octahydro-2H-pyrido[1,2-a]pyrazine; Octahydro-1H-pyrido[1,2-a]pyrazine

Database IDs

• CAS Number: 4430-75-5
• MDL Number: MFCD01098257
• PubChem SID: 160977432
• PubChem CID: 2876391

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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%

DETAILS

Apollo Scientific Ltd - OR15661

Racemic mixture