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1083196-26-2 molecular structure
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pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

ChemBase ID: 88644
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
n1cccn2c1ccc2C(=O)O
Canonical SMILES:
OC(=O)c1ccc2n1cccn2
InChI:
InChI=1S/C8H6N2O2/c11-8(12)6-2-3-7-9-4-1-5-10(6)7/h1-5H,(H,11,12)
InChIKey:
WYHFPYZZMNSIEW-UHFFFAOYSA-N

Cite this record

CBID:88644 http://www.chembase.cn/molecule-88644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
IUPAC Traditional name
pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
Synonyms
6-Carboxypyrrolo[1,2-a]pyrimidine
Pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CAS Number
1083196-26-2
PubChem SID
162075565
PubChem CID
45356733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR41133 external link Add to cart Please log in.
Data Source Data ID
PubChem 45356733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6025524  H Acceptors
H Donor LogD (pH = 5.5) -1.5567435 
LogD (pH = 7.4) -3.0053656  Log P 0.33713347 
Molar Refractivity 43.0701 cm3 Polarizability 15.659063 Å3
Polar Surface Area 54.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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