CAS 86732-28-7 2-Methyloctahydropyrrolo(3,4-c)pyrrole (HCID 12958533)

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Basic information

CAS: 86732-28-7
Standard SMILES: CN1CC2CNCC2C1
InChIKey: YQURLNGUWNDBIR-UHFFFAOYSA-N
Molecular formula: C7H14N2
Average molar mass: 126.2 g/mol
Monoisotopic mass: 126.11569846

Names & identifiers

Preferred name: 2-Methyloctahydropyrrolo(3,4-c)pyrrole
IUPAC: 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
English name: Octahydro-2-methylpyrrolo[3,4-c]pyrrole
Molecular formula: C7H14N2
Molecular weight: 126.2

Names & synonyms

2-methyloctahydropyrrolo[3,4-c]pyrroleDTXSID805140192-Methyloctahydropyrrolo(3,4-c)pyrroleRefChem:1063839DTXCID6046482686732-28-72-Methyl-octahydro-pyrrolo[3,4-c]pyrrole2-methyl-octahydropyrrolo[3,4-c]pyrroleMFCD096081132-methylhexahydropyrrolo[3,4-c]pyrrole5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrolepyrrolo[3,4-c]pyrrole, octahydro-2-methyl-, dihydrochloride

Show more names

octahydropyrrolo[3,4-c]pyrroleMFCD115063025-Methyloctahydropyrrolo[3,4-c]pyrrolecis-2-Methylhexahydropyrrolo[3,4-c]pyrrole(3aR*,6aS*)-2-methyloctahydropyrrolo[3,4-c]pyrrole(SALTDATA: 2HCl)rac-(3aR,6aS)-2-Methyloctahydropyrrolo[3,4-c]pyrrole dihydrochloride (SALTDATA: 2HCl)

Pyrrolo[3,4-c]pyrrole, octahydro-2-methyl-octahydro-2-methylpyrrolo[3,4-c]pyrroleSCHEMBL477178SCHEMBL477186SCHEMBL16197152SCHEMBL18788068SCHEMBL21807145YQURLNGUWNDBIR-UHFFFAOYSA-N

Database identifiers

CAS: 86732-28-7
PubChem CID: 12958533
DTXSID: DTXSID80514019
EC Number: 156-029-5

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 101

Physicochemical properties

Boiling point: 182 ℃ · 182℃
Density: 0.97 · 0.970
Flash point: 73 ℃ · 73℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 10.9 · 10.90±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 301 · H301-H319-H331-H401
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P337+P313-P261-P271-P304+P340-P311-P403+P233-P273
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933998090
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26-39
Hazard statements: H301-H319-H331-H401
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P337+P313-P261-P271-P304+P340-P311-P403+P233-P273

Chemistry & industry

Applications · 1 item

Uses2-Methyloctahydropyrrolo[3,4-c]pyrrole is used as a reagent in the synthesis of novel aryl substituted urea derivatives which can exhibit antimicrobial activity against pathogenic bacteria and fungi. 2-Methyloctahydropyrrolo[3,4-c]pyrrole is also used in the preparation of 3-hydroxyquinazoline-2,4-dione antibacterial agents.