1,2,5-Trimethylpyrrole
Basic information
- CAS
930-87-0- Standard SMILES
Cc1ccc(C)n1C- InChIKey
YRABRACUKBOTKB-UHFFFAOYSA-N- Molecular formula
- C7H11N
- Average molar mass
- 109.17 g/mol
- Monoisotopic mass
- 109.08914936
Overview
1,2,5-Trimethyl-1H-pyrrole is a member of pyrroles.
Names & identifiers
- Preferred name
- 1,2,5-Trimethylpyrrole
- IUPAC
- 1,2,5-trimethylpyrrole
- English name
- 1,2,5-TRIMETHYLPYRROLE
- Molecular formula
- C7H11N
- Molecular weight
- 109.17
Names & synonyms
1,2,5-Trimethylpyrrole930-87-01,2,5-Trimethyl-1H-pyrrole1H-Pyrrole, 1,2,5-trimethyl-7K4P5HS0RPEINECS 213-225-6NSC-81220DTXSID20239239NSC 81220PYRROLE, 1,2,5-TRIMETHYL-1,2,5-TRIMEHYLPYRROLERefChem:411048
Show more names
1,2,5-Trimethylpyrrole 99%1,2,5-Trimethylpyrrole,99%
DTXCID90161730213-225-6MFCD00003090NSC81220Pyrrole, 1,2,5-trimethyl1,2,5-Trimethylpyrrole, 99%AKOS000101244AS-78356
Database identifiers
- CAS
930-87-0- PubChem CID
- 70260
- DTXSID
DTXSID20239239- ChEBI
CHEBI:184439- UNII
- 7K4P5HS0RP
- EC Number
- 213-225-6
- Nikkaji
- J2.431.885K、J298.511J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 70.5
Experimental & physicochemical properties
Boiling Point171.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Melting point
- 1.5 °C · 1.5°C (estimate)
- Boiling point
- 173 °C · 173 °C(lit.)
- Density
- 0.807 g/mL · 0.807 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.498(lit.)
- Flash point
- 126 °F · 126 °F
- pka
- -0.26 · -0.26±0.70(Predicted)
- form
- clear liquid
- color
- White to Yellow to Green
- Specific Gravity
- 0.807 · 0.807
- Water Solubility
- Slightly soluble in water (2.2 g/L at 25°C).
- InChI
- 1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3
- InChIKey
- YRABRACUKBOTKB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)n1C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2933.79.8500
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16-26-36
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses1,2,5-Trimethylpyrrololine can be used as a pharmaceutical synthesis intermediate and can be prepared by reacting 2,5-hexanedione with an aqueous solution of methylamine. 1,2,5-Trimethylpyrrololine can be used to prepare the compound 2,4,5,6-tetrahydro-1,2,3,4,6,6-hexamethylcyclopentane[c]pyrrole-4-carboxamide, which has anti-ulcer activity.
Additional notes
DefinitionChEBI: 1,2,5-Trimethyl-1H-pyrrole is a member of pyrroles.
Suppliers
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Related reactions
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Compound notes
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