Basic information
- CAS
41400-00-4- Standard SMILES
Cc1c(C(=O)O)[nH]c(C(=O)O)c1C(=O)O- InChIKey
GQXVVNWZVFKOGE-UHFFFAOYSA-N- Molecular formula
- C8H7NO6
- Average molar mass
- 213.14 g/mol
- Monoisotopic mass
- 213.02733694
Names & identifiers
- Preferred name
- 4-Methyl-1H-pyrrole-2,3,5-tricarboxylic acid
- IUPAC
- 4-methyl-1H-pyrrole-2,3,5-tricarboxylic acid
- English name
- 1H-Pyrrole-2,3,5-tricarboxylic acid, 4-methyl-
- Molecular formula
- C8H7NO6
- Molecular weight
- 213.14
Names & synonyms
4-Methyl-1H-pyrrole-2,3,5-tricarboxylic acid41400-00-41H-Pyrrole-2,3,5-tricarboxylic acid, 4-methyl-DTXSID10785614MFCD24480203G68577F554958
Database identifiers
- CAS
41400-00-4- PubChem CID
- 71361968
- DTXSID
DTXSID10785614
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Melting point
- 118 · 118-119 °C (sublm)
- Boiling point
- 589.6 · 589.6±50.0 °C(Predicted)
- Density
- 1.752 · 1.752±0.06 g/cm3(Predicted)
- pka
- 2.57 · 2.57±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers7 total
常州宣叶科技有限公司15195022192 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
常州优瑞医药科技有限公司18168818882 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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