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851116-09-1 molecular structure
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3-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

ChemBase ID: 18256
Molecular Formular: C12H15N3O2
Molecular Mass: 233.2664
Monoisotopic Mass: 233.11642674
SMILES and InChIs

SMILES:
c12n(c(c(c(n1)C)CCC(=O)O)C)nc(c2)C
Canonical SMILES:
OC(=O)CCc1c(C)nc2n(c1C)nc(c2)C
InChI:
InChI=1S/C12H15N3O2/c1-7-6-11-13-8(2)10(4-5-12(16)17)9(3)15(11)14-7/h6H,4-5H2,1-3H3,(H,16,17)
InChIKey:
AHYIJUKMQAHZNZ-UHFFFAOYSA-N

Cite this record

CBID:18256 http://www.chembase.cn/molecule-18256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
IUPAC Traditional name
3-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
Synonyms
3-(2,5,7-Trimethyl-pyrazolo[1,5-a]pyrimidin-6-yl)-propionic acid
3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CAS Number
851116-09-1
MDL Number
MFCD06655785
PubChem SID
160981563
PubChem CID
4962359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.048752  H Acceptors
H Donor LogD (pH = 5.5) -0.29177436 
LogD (pH = 7.4) -1.9487916  Log P 1.0407069 
Molar Refractivity 74.0149 cm3 Polarizability 23.740795 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260 - 262°C expand Show data source
Hydrophobicity(logP)
1.897 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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