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1262771-25-4 molecular structure
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[2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine hydrochloride

ChemBase ID: 144382
Molecular Formular: C7H13ClN2S
Molecular Mass: 192.70952
Monoisotopic Mass: 192.04879711
SMILES and InChIs

SMILES:
CC(C)c1nc(cs1)CN.Cl
Canonical SMILES:
NCc1csc(n1)C(C)C.Cl
InChI:
InChI=1S/C7H12N2S.ClH/c1-5(2)7-9-6(3-8)4-10-7;/h4-5H,3,8H2,1-2H3;1H
InChIKey:
SGCVBAFZQGKHQH-UHFFFAOYSA-N

Cite this record

CBID:144382 http://www.chembase.cn/molecule-144382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine hydrochloride
IUPAC Traditional name
(2-isopropyl-1,3-thiazol-4-yl)methanamine hydrochloride
Synonyms
1-(2-Isopropyl-1,3-thiazol-4-yl)methanamine hydrochloride
(2-Isopropylthiazol-4-yl)methanamine hydrochloride
CAS Number
1262771-25-4
MDL Number
MFCD18428095
PubChem SID
162238597
PubChem CID
53398951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53398951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3790581  LogD (pH = 7.4) 0.27942643 
Log P 1.2058657  Molar Refractivity 42.8597 cm3
Polarizability 16.909742 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C7H13ClN2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01016 external link
Analysis Note
may contain up to 2 eq HCl
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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