Methyl 3-hydroxy-1-methyl-1H-pyrrole-2-carboxylate
Basic information
- CAS
113602-62-3- Standard SMILES
COC(=O)c1c(O)ccn1C- InChIKey
HJHSYAMEFMNNBD-UHFFFAOYSA-N- Molecular formula
- C7H9NO3
- Average molar mass
- 155.15 g/mol
- Monoisotopic mass
- 155.05824315
Names & identifiers
- Preferred name
- Methyl 3-hydroxy-1-methyl-1H-pyrrole-2-carboxylate
- IUPAC
- methyl 3-hydroxy-1-methylpyrrole-2-carboxylate
- English name
- 1H-Pyrrole-2-carboxylic acid, 3-hydroxy-1-Methyl-, Methyl ester
- Molecular formula
- C7H9NO3
- Molecular weight
- 155.15
Names & synonyms
Methyl 3-hydroxy-1-methyl-1H-pyrrole-2-carboxylate113602-62-3methyl 3-hydroxy-1-methylpyrrole-2-carboxylateMFCD12924083SCHEMBL9826739DTXSID40715989AKOS023838773DS-7450SB62351CS-0151174C71445EN300-203122
Show more names
methyl3-hydroxy-1-methylpyrrole-2-carboxylate3-hydroxy-1-methyl-1H-Pyrrole-2-carboxylic acid methyl ester1H-Pyrrole-2-carboxylic acid, 3-hydroxy-1-Methyl-, Methyl ester
Methyl3-hydroNEA60262methyl 3-hydroxy-1-methyl-pyrrole-2-carboxylateF462836Methyl3-hydroxy-1-methyl-1H-pyrrole-2-carboxylateZ1255357555
Database identifiers
- CAS
113602-62-3- PubChem CID
- 54697147
- DTXSID
DTXSID40715989- Nikkaji
- J866.537K
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 51.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 44 · 44-46 °C(Solv: pentane (109-66-0))
- Boiling point
- 61 · 61-64 °C(Press: 0.5 Torr)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 10.66 · 10.66±0.15(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C7H9NO3/c1-8-4-3-5(9)6(8)7(10)11-2/h3-4,9H,1-2H3
- InChIKey
- HJHSYAMEFMNNBD-UHFFFAOYSA-N
- SMILES
- N1(C)C=CC(O)=C1C(OC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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
- P261-P305+P351+P338
Related reactions
1 records
Compound notes
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