Basic information
- Standard SMILES
C[C@@H]1CN[C@@H](C)CN1- InChIKey
NSMWYRLQHIXVAP-OLQVQODUSA-N- Molecular formula
- C6H14N2
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.11569845
Names & identifiers
- Preferred name
- 2,5-Dimethylpiperazine, trans-
- IUPAC
- (2R,5S)-2,5-dimethylpiperazine
- English name
- trans-2,5-Dimethylpiperazine
- Molecular formula
- C6H14N2
- Molecular weight
- 114.19
Names & synonyms
trans-2,5-Dimethylpiperazine2815-34-1(2R,5S)-2,5-dimethylpiperazine(2S,5R)-2,5-DimethylpiperazinePiperazine, 2,5-dimethyl-, trans-R1QQJ26FS6Piperazine, 2,5-dimethyl-, (2R,5S)-rel-2,5-Dimethylpiperazine, meso-2,5-Dimethylpiperazine (trans)NSC-3708DTXSID90878851MESO-2,5-DIMETHYLPIPERAZINE
Show more names
TECRLtrans-2SRD5A2L2trans-2,5-Dimethylpi5-DiMethylpiperazine2,5-Dimethylpiperazine3-enoyl-CoA reductase-likeTRANS-2,5-DIMETHYLPYRAZINETrans-2,5-Dimethylpiperzine
NSC 37082,5-DIMETHYLPIPERAZINE, TRANS-REL-(2R,5S)-2,5-DIMETHYLPIPERAZINERefChem:444596DTXCID601016880629-352-9MFCD00070516(2S,5R)-2,5-DIMETHYL-PIPERAZINE
Database identifiers
- CAS
2815-34-1- PubChem CID
- 220672
- DTXSID
DTXSID90878851- UNII
- R1QQJ26FS6
- EC Number
- 629-352-9
- Nikkaji
- J110.472A
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 24.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62.9
Physicochemical properties
- Melting point
- 115 · 115-118 °C (lit.)
- Boiling point
- 162 · 162-165 °C (lit.)
- Density
- 0.53 · 0.53
- refractive index
- 1.4628 · 1.4628 (estimate)
- Flash point
- 137 °F · 137 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 50 g/100 · 50 g/100 mL (20°C)
- form
- powder to crystal
- pka
- 9.66 · 9.66(at 25℃)
- color
- White to Orange to Green
- biological source
- rabbit
- Water Solubility
- 50 g/100 · 50 g/100 mL (20 ºC)
- BRN
- 79886 · 79886
- InChI
- 1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+
- InChIKey
- NSMWYRLQHIXVAP-OLQVQODUSA-N
- SMILES
- C[C@H]1CN[C@H](C)CN1
- CAS DataBase Reference
- 2815 · 2815-34-1(CAS DataBase Reference)
- FDA UNII
- 1 QQJ26FS6 · R1QQJ26FS6
- UNSPSC Code
- 12352203 · 12352203
- NACRES
- 41 · NA.41
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 228 · H228-H311
- Precautionary statements
- 210 · P210-P280-P302+P352+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- F,Xn,C
- Risk Statements
- 11 · 11-21-35-20/21/22-22-2017/11/21
- Safety Statements
- 16 · 16-27-36/37/39-7/9-45-33-26-36-7/8
- RIDADR
- 2926 · UN 2926 4.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 5950000 · TL5950000
- HazardClass
- 4.1 · 4.1
- PackingGroup
- III
- HS Code
- 29335990 · 29335990
- Storage Class
- 4.1 B · 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- 3 DermalFlam · Acute Tox. 3 DermalFlam. Sol. 1
Safety & regulation
GHS classification
GHS Classification
Danger
H228 (97.9%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P260, P262, P264, P270, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P361+P364, P362+P364, P363, P370+P378, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Sol. 1 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- TL5950000
- ridadr
- UN 2926 4.1/PG 2
- hs_code
- 29335990
- risk_code
- 11-21-35-20/21/22-22-2017/11/21
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- F,Xn,C
- safety_code
- 16-27-36/37/39-7/9-45-33-26-36-7/8
- hazard_class
- 4.1
- Storage Class
- 4.1B - Flammable solid hazardous materials
- packing_group
- III
- Hazard statements
- H228-H311
- Hazard Classifications
- Acute Tox. 3 DermalFlam. Sol. 1
- Precautionary statements
- P210-P280-P302+P352+P312
Chemistry & industry
Applications
Usestrans-2,5-Dimethylpiperazine is a C-alkyl substituted piperazine used in the preparation of opioid receptor ligands as well as other biologically active compounds.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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