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120791-35-7 molecular structure
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5,6-diamino-2,3-dihydro-1,3-benzothiazol-2-one

ChemBase ID: 166796
Molecular Formular: C7H7N3OS
Molecular Mass: 181.21498
Monoisotopic Mass: 181.03098286
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)[nH]c(=O)s2)N)N
Canonical SMILES:
O=c1[nH]c2c(s1)cc(c(c2)N)N
InChI:
InChI=1S/C7H7N3OS/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,8-9H2,(H,10,11)
InChIKey:
MVNQBUYZEFYXCF-UHFFFAOYSA-N

Cite this record

CBID:166796 http://www.chembase.cn/molecule-166796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diamino-2,3-dihydro-1,3-benzothiazol-2-one
IUPAC Traditional name
5,6-diamino-3H-1,3-benzothiazol-2-one
Synonyms
5,6-Diamino-2(3H)-benzothiazolone,
5,6-Diaminobenzothiazolinone
CAS Number
120791-35-7
PubChem SID
162260929
PubChem CID
4192968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D416230 external link Add to cart
PubChem 4192968 external link
Data Source Data ID Price
TRC
D416230 external link Add to cart Please log in.
Data Source Data ID
PubChem 4192968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.844334  H Acceptors
H Donor LogD (pH = 5.5) 0.3301785 
LogD (pH = 7.4) 0.331629  Log P 0.33166257 
Molar Refractivity 52.1083 cm3 Polarizability 18.008593 Å3
Polar Surface Area 81.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D416230 external link
A synthetic intermediate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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