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610607-68-6 molecular structure
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1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazole-5-thiol

ChemBase ID: 150214
Molecular Formular: C5H11N5S
Molecular Mass: 173.23934
Monoisotopic Mass: 173.07351638
SMILES and InChIs

SMILES:
CN(C)CCn1c(nnn1)S
Canonical SMILES:
CN(CCn1nnnc1S)C
InChI:
InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)
InChIKey:
ODDAWJGQWOGBCX-UHFFFAOYSA-N

Cite this record

CBID:150214 http://www.chembase.cn/molecule-150214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazole-5-thiol
IUPAC Traditional name
1-[2-(dimethylamino)ethyl]-1,2,3,4-tetrazole-5-thiol
Synonyms
1-[2-(Dimethylamino)ethyl]-1H-tetrazole-5-thiol
1-[2-(dimethylamino)ethyl]-1H-tetrazole-5-thiol
1-(2-二甲基氨基乙基)-1H-5-巯基-四氮唑
CAS Number
610607-68-6
61607-68-9
EC Number
262-868-9
MDL Number
MFCD00082923
PubChem SID
162244375
24874266
PubChem CID
3017268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3017268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -2.3137965  LogD (pH = 7.4) -0.73444015 
Log P -0.5784693  Molar Refractivity 59.0368 cm3
Polarizability 17.313442 Å3 Polar Surface Area 46.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.456343  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215 °C (dec.)(lit.) expand Show data source
223 - 225°C expand Show data source
Hydrophobicity(logP)
0.2 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H11N5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 522333 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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