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MFCD08444365 molecular structure
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3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoic acid

ChemBase ID: 252513
Molecular Formular: C15H15N3O2
Molecular Mass: 269.2985
Monoisotopic Mass: 269.11642674
SMILES and InChIs

SMILES:
c12n(nc3c1cccc3)c(c(c(n2)C)CCC(=O)O)C
Canonical SMILES:
OC(=O)CCc1c(C)nc2n(c1C)nc1c2cccc1
InChI:
InChI=1S/C15H15N3O2/c1-9-11(7-8-14(19)20)10(2)18-15(16-9)12-5-3-4-6-13(12)17-18/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKey:
MSBHZPKNCYTONU-UHFFFAOYSA-N

Cite this record

CBID:252513 http://www.chembase.cn/molecule-252513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoic acid
IUPAC Traditional name
3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoic acid
Synonyms
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoic acid
MDL Number
MFCD08444365
PubChem SID
164308423
PubChem CID
16227259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25423 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.210801  H Acceptors
H Donor LogD (pH = 5.5) 1.1324798 
LogD (pH = 7.4) -0.58494335  Log P 2.441548 
Molar Refractivity 85.5016 cm3 Polarizability 29.4571 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.012 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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