Basic information
- CAS
517-22-6- Standard SMILES
CCc1c(C)c[nH]c1C- InChIKey
ZEBBLOXDLGIMEG-UHFFFAOYSA-N- Molecular formula
- C8H13N
- Average molar mass
- 123.2 g/mol
- Monoisotopic mass
- 123.10479942
Overview
metabolite in schizophrenia
Names & identifiers
- Preferred name
- 2,4-Dimethyl-3-ethylpyrrole
- IUPAC
- 3-ethyl-2,4-dimethyl-1H-pyrrole
- English name
- 2,4-Dimethyl-3-ethyl-1H-pyrrole
- Molecular formula
- C8H13N
- Molecular weight
- 123.2
Names & synonyms
517-22-62,4-Dimethyl-3-ethylpyrroleKryptopyrroleCryptopyrrole1H-Pyrrole, 3-ethyl-2,4-dimethyl-PYRROLE, 3-ETHYL-2,4-DIMETHYL-339V6S6PPSDTXSID20199647NSC-62025RefChem:794370DTXCID80122138208-234-7
Show more names
mauvefactorMauve factorHaemopyrrole CTIMTEC-BB SBB004274
3-Ethyl-2,4-dimethyl-1H-pyrrole3-Ethyl-2,4-dimethylpyrrole2,4-Dimethyl-3-ethyl-1H-pyrroleKryptopyrrolMFCD00005222NSC 620253-ethy-2,4-dimethyl-1H-PyrroleUNII-339V6S6PPS
Database identifiers
- CAS
517-22-6- PubChem CID
- 10600
- DTXSID
DTXSID20199647- UNII
- 339V6S6PPS
- EC Number
- 208-234-7
- Nikkaji
- J6.574I
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 90.6
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 63.75 °C · 63.75°C (estimate)
- Boiling point
- 197 °C/710 · 197 °C/710 mmHg (lit.)
- Density
- 0.913 g/mL · 0.913 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.496(lit.)
- Flash point
- 161 °F · 161 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- form
- Liquid
- pka
- 18.33 · 18.33±0.50(Predicted)
- Specific Gravity
- 0.913 · 0.913
- color
- Clear yellow to red-brown
- BRN
- 107089 · 107089
- InChI
- 1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- UX9629500
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Ethyl-2,4-dimethyl-1H-pyrrole is a important diagnostic compound for pyrrole disorder or pyroluria, an abnormality in biochemistry resulting in overproduction of pyrrole molecules and resulting in improper hemoglobin synthesis.
Uses3-Ethyl-2,4-dimethylpyrrole can be used as a substrate for the synthesis of: Boradiazaindacene (BODIPY dyes) units as a building block for the fabrication of energy transfer cassettes.Meso-benzyl and meso-alkyl dipyrrins salts by treating with corresponding acid chloride.2,5-Bis[3,5-dimethyl-4-ethylpyrrol-2-yl]cyclohexadiene-1,4-dione by reacting with 1,4-benzoquinone.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
2 records
Compound notes
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