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41094-88-6 molecular structure
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ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ChemBase ID: 130667
Molecular Formular: C16H24N4O2
Molecular Mass: 304.38736
Monoisotopic Mass: 304.18992603
SMILES and InChIs

SMILES:
CCCCNc1c2cnn(c2nc(c1C(=O)OCC)C)CC
Canonical SMILES:
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChI:
InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)
InChIKey:
PCTRYMLLRKWXGF-UHFFFAOYSA-N

Cite this record

CBID:130667 http://www.chembase.cn/molecule-130667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
IUPAC Traditional name
tracazolate
Synonyms
Tracazolate
4-(丁基氨基)-1-乙基-6-甲基-1H-吡唑并(3,4-b)吡啶-5-羧酸乙酯
曲卡唑酯
CAS Number
41094-88-6
EC Number
255-214-9
MDL Number
MFCD00069352
PubChem SID
162224945
24277739
PubChem CID
5522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T112 external link Add to cart Please log in.
Data Source Data ID
PubChem 5522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8648903  LogD (pH = 7.4) 2.8649132 
Log P 2.8649135  Molar Refractivity 99.2662 cm3
Polarizability 33.22078 Å3 Polar Surface Area 69.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.1 M HCl: soluble expand Show data source
0.1 M NaOH: slightly soluble expand Show data source
H2O: slightly soluble expand Show data source
methanol: soluble expand Show data source
Apperance
white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
analytical standard expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T112 external link
Biochem/physiol Actions
非苯二氮卓抗焦虑药,其镇静剂量与抗焦虑剂量之间存在很大差别。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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