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880361-73-9 molecular structure
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1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride

ChemBase ID: 252846
Molecular Formular: C9H16ClN3S
Molecular Mass: 233.76144
Monoisotopic Mass: 233.07534621
SMILES and InChIs

SMILES:
n1c(csc1C)CN1CCNCC1.Cl
Canonical SMILES:
Cc1scc(n1)CN1CCNCC1.Cl
InChI:
InChI=1S/C9H15N3S.ClH/c1-8-11-9(7-13-8)6-12-4-2-10-3-5-12;/h7,10H,2-6H2,1H3;1H
InChIKey:
NFXXDILBSDEWPP-UHFFFAOYSA-N

Cite this record

CBID:252846 http://www.chembase.cn/molecule-252846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride
IUPAC Traditional name
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride
Synonyms
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride
1-[(2-Methyl-4-thiazolyl)methyl]piperazine hydrochloride
1-[(2-甲基-4-噻唑基)甲基]盐酸哌嗪
CAS Number
880361-73-9
MDL Number
MFCD07771967
PubChem SID
164308756
PubChem CID
16382666

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16382666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8770454  LogD (pH = 7.4) -1.5628645 
Log P 0.24204363  Molar Refractivity 54.483 cm3
Polarizability 21.391365 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.718 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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