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83863-74-5 molecular structure
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2-(carboxymethyl)-1-methyl-1H-pyrrole-3-carboxylic acid

ChemBase ID: 75254
Molecular Formular: C8H9NO4
Molecular Mass: 183.16136
Monoisotopic Mass: 183.05315777
SMILES and InChIs

SMILES:
n1(c(c(C(=O)O)cc1)CC(=O)O)C
Canonical SMILES:
OC(=O)Cc1n(C)ccc1C(=O)O
InChI:
InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)
InChIKey:
HCEANTQTOYOMSH-UHFFFAOYSA-N

Cite this record

CBID:75254 http://www.chembase.cn/molecule-75254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carboxymethyl)-1-methyl-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid
Synonyms
(3-Carboxy-1-methyl-1H-pyrrol-2-yl)acetic acid
2-(Carboxymethyl)-1-methyl-1H-pyrrole-3-carboxylic acid
CAS Number
83863-74-5
MDL Number
MFCD00044904
PubChem SID
162040172
PubChem CID
3019432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11143 external link Add to cart Please log in.
Data Source Data ID
PubChem 3019432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3415034  H Acceptors
H Donor LogD (pH = 5.5) -2.7998767 
LogD (pH = 7.4) -5.8519764  Log P 0.49213833 
Molar Refractivity 44.1548 cm3 Polarizability 16.471092 Å3
Polar Surface Area 79.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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