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45776-13-4 molecular structure
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4-amino-1-methyl-1H-pyrrole-2-carboxylic acid

ChemBase ID: 806317
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
n1(c(cc(c1)N)C(=O)O)C
Canonical SMILES:
Cn1cc(cc1C(=O)O)N
InChI:
InChI=1S/C6H8N2O2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,7H2,1H3,(H,9,10)
InChIKey:
MUEOQEUSJMFYHV-UHFFFAOYSA-N

Cite this record

CBID:806317 http://www.chembase.cn/molecule-806317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-methyl-1H-pyrrole-2-carboxylic acid
IUPAC Traditional name
4-amino-1-methylpyrrole-2-carboxylic acid
Synonyms
4-AMINO-1-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID
CAS Number
45776-13-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23803 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23803 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1356683  H Acceptors
H Donor LogD (pH = 5.5) -1.354298 
LogD (pH = 7.4) -3.0507247  Log P 0.025464073 
Molar Refractivity 37.5476 cm3 Polarizability 13.327855 Å3
Polar Surface Area 68.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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