CAS 84030-20-6 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene (HCID 123583)

Names & identifiers

Preferred name: 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene
IUPAC: 1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
English name: 1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimidol[1,2-a]pyrimidine
Molecular formula: C8H15N3
Molecular weight: 153.22

Names & synonyms

7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido[1,2-a]pyrimidine1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido(1,2-a)pyrimidine2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro-1-methyl-EINECS 281-791-1DTXSID702329327-methyl-1,5,7-triazabicyclo(4.4.0)dec-5-ene2H-Pyrimido(1,2-a)pyrimidine, 1,3,4,6,7,8-hexahydro-1-methyl-RefChem:106326DTXCID00155423281-791-1OEBXWWBYZJNKRK-UHFFFAOYSA-N

Show more names

CATALYST MTBD7-Methyl-1,5,7-triazabicyclo[4.4.]dec-5-ene7-methyl-1,5,7-triazadicyclo[4.4.0]decyl-5-ene7-Methyl-1,5,7-triazabicyclo[4.4.0]decane-5-ene7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene>

84030-20-6MTBD1-Methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidineMFCD000430041-Methyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidineS8JQ539BWX1-methyl-1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine

Database identifiers

CAS: 84030-20-6
PubChem CID: 123583
DTXSID: DTXSID70232932
UNII: S8JQ539BWX
EC Number: 281-791-1
Nikkaji: J267.465C

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 18.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 176

Physicochemical properties

Boiling point: 75 · 75-79 °C0.1 mm Hg(lit.)
Density: 1.067 g/mL · 1.067 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.537(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 14.37 · 14.37±0.20(Predicted)
form: clear liquid
color: Colorless to Yellow to Orange
BRN: 7635759 · 7635759
InChI: InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3
InChIKey: OEBXWWBYZJNKRK-UHFFFAOYSA-N
SMILES: C12=NCCCN1CCCN2C
FDA UNII: 8 JQ539BWX · S8JQ539BWX
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3267 · UN 3267 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29335990 · 29335990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Danger

H314 (97.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (97.7%)

Safety data

F: 10
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3267 8/PG 2
hs_code: 29335990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 2 items

Uses7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene may be used in microwave-promoted, palladium-catalyzed C-N bond-forming reactions with aryl/heteroaryl nonaflates and amines. It may be used as strong base to investigate the podand solvents, tris(oxaalkyl)phenylsilanes and tris(oxaalkyl)phosphates.

General Description7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene is a soluble amine base. It forms 1:1 complexes with 4-nitrophenyl[bis(diethylsulfonyl)]methane and phenyl[bis(diethylsulfonyl)]methane and their structures have been studied by FT-IR, 1H NMR and PM5 semiempirical methods. Catalytic performance of 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene for the transesterification of rapseed oil with methanol has been investigated.