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900015-48-7 molecular structure
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2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde

ChemBase ID: 101470
Molecular Formular: C8H10N2OS
Molecular Mass: 182.2428
Monoisotopic Mass: 182.05138395
SMILES and InChIs

SMILES:
c1(ncc(s1)C=O)N1CCCC1
Canonical SMILES:
O=Cc1cnc(s1)N1CCCC1
InChI:
InChI=1S/C8H10N2OS/c11-6-7-5-9-8(12-7)10-3-1-2-4-10/h5-6H,1-4H2
InChIKey:
CFFWKLLEEVWNLE-UHFFFAOYSA-N

Cite this record

CBID:101470 http://www.chembase.cn/molecule-101470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
Synonyms
2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde
CAS Number
900015-48-7
MDL Number
MFCD07021330
PubChem SID
162087163
PubChem CID
2767663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.675013  LogD (pH = 7.4) 1.675071 
Log P 1.6750717  Molar Refractivity 49.0774 cm3
Polarizability 17.83387 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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