CAS 17583-10-7 2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one (HCID 587850)

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Basic information

CAS: 17583-10-7
Standard SMILES: Nc1nc2c(s1)C(=O)CCC2
InChIKey: JAZOMJIYYHHUBH-UHFFFAOYSA-N
Molecular formula: C7H8N2OS
Average molar mass: 168.22 g/mol
Monoisotopic mass: 168.03573388

Names & identifiers

Preferred name: 2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
IUPAC: 2-amino-5,6-dihydro-4H-1,3-benzothiazol-7-one
English name: 2-Amino-5,6-dihydro-1,3-benzothiazol-7(4H)-one
Molecular formula: C7H8N2OS
Molecular weight: 168.22

Names & synonyms

2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-oneRefChem:463985867-959-217583-10-72-Amino-5,6-dihydro-4H-benzothiazol-7-one2-amino-5,6-dihydrobenzo[d]thiazol-7(4H)-one2-Amino-5,6-dihydro-1,3-benzothiazol-7(4H)-one7(4H)-Benzothiazolone, 2-amino-5,6-dihydro-2-amino-5,6-dihydro-4H-1,3-benzothiazol-7-oneMFCD004605192-Amino-5,6-dihydrobenzothiazol-7(4H)-oneF1303-0001

Show more names

Compound FL0245IFLAB-BB F1303-00013-BENZOTHIAZOL-7(4H)-ONE2-amino-5,6-dihydro-7(4H)-Benzothiazolone

2-amino-5,6-dihySMR000009714Pramipexole Impurity 1132-amino-4,5,6,7-tetrahydrobenzothiazol-7-oneOprea1_199343Oprea1_220492MLS000029460SCHEMBL170013

Database identifiers

CAS: 17583-10-7
PubChem CID: 587850
DTXSID: DTXSID40343165
ChEMBL

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 269 · 269-270 °C(Solv: ethyl acetate (141-78-6))
Boiling point: 376 · 376.0±11.0 °C(Predicted)
Density: 1.428 · 1.428±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: DMSO (Sparingly)
form: Solid
pka: 3.36 · 3.36±0.20(Predicted)
color: Light Yellow
InChI: InChI=1S/C7H8N2OS/c8-7-9-4-2-1-3-5(10)6(4)11-7/h1-3H2,(H2,8,9)
InChIKey: JAZOMJIYYHHUBH-UHFFFAOYSA-N
SMILES: S1C2C(=O)CCCC=2N=C1N
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.