(9aS)-octahydro-1H-pyrido[1,2-a]piperazine

• ChemBase ID: 298101
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: C1CCN2CCNC[C@@H]2C1
• Canonical SMILES: C1CC[C@@H]2N(C1)CCNC2
• InChI: InChI=1S/C8H16N2/c1-2-5-10-6-4-9-7-8(10)3-1/h8-9H,1-7H2/t8-/m0/s1
• InChIKey: ONHPOXROAPYCGT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-octahydro-1H-pyrido[1,2-a]piperazine
• IUPAC Traditional name: (9aS)-octahydro-1H-pyrido[1,2-a]piperazine
• Synonyms: Octahydro-2H-pyrido[1,2-a]pyrazine; (±)-1,4-Diazabicyclo[4.4.0]decane; (+/-)-1,4-二唑双环[4.4.0]癸烷

Database IDs

• CAS Number: 4430-75-5
• MDL Number: MFCD01098257
• PubChem SID: 180683632
• PubChem CID: 773776

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

• Boiling Point: 68-72°C/3mm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3267
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%