Home > Compound List > Compound details
2536-91-6 molecular structure
click picture or here to close

6-methyl-1,3-benzothiazol-2-amine

ChemBase ID: 113825
Molecular Formular: C8H8N2S
Molecular Mass: 164.22752
Monoisotopic Mass: 164.04081927
SMILES and InChIs

SMILES:
c1(nc2c(s1)cc(cc2)C)N
Canonical SMILES:
Cc1ccc2c(c1)sc(n2)N
InChI:
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChIKey:
DZWTXWPRWRLHIL-UHFFFAOYSA-N

Cite this record

CBID:113825 http://www.chembase.cn/molecule-113825.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-1,3-benzothiazol-2-amine
IUPAC Traditional name
2-benzothiazolamine, 6-methyl-
Synonyms
6-Methyl-1,3-benzothiazol-2-amine
2-Amino-6-methylbenzothiazole
6-Methylbenzo[d]thiazol-2-amine
2-氨基-6-甲基苯并噻唑
CAS Number
2536-91-6
EC Number
219-801-3
MDL Number
MFCD00005789
PubChem SID
162098942
24857336
PubChem CID
17335

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.441187  H Acceptors
H Donor LogD (pH = 5.5) 2.4249632 
LogD (pH = 7.4) 2.4814434  Log P 2.4822173 
Molar Refractivity 46.3436 cm3 Polarizability 18.511139 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-142°C expand Show data source
140 - 142°C expand Show data source
140-142 °C(lit.) expand Show data source
Partition Coefficient
1.984 expand Show data source
Hydrophobicity(logP)
2.322 expand Show data source
RTECS
DL2625000 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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 288373 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle