CAS 615-21-4 2-Benzothiazolinone, hydrazone (HCID 11988)

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Basic information

CAS: 615-21-4
Standard SMILES: NNc1nc2ccccc2s1
InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N
Molecular formula: C7H7N3S
Average molar mass: 165.22 g/mol
Monoisotopic mass: 165.03606822

Names & identifiers

Preferred name: 2-Benzothiazolinone, hydrazone
IUPAC: 1,3-benzothiazol-2-ylhydrazine
English name: 2-Hydrazinobenzothiazole
Molecular formula: C7H7N3S
Molecular weight: 165.22

Names & synonyms

2-Hydrazinobenzothiazole615-21-42(3H)-Benzothiazolone, hydrazoneBenzothiazole, 2-hydrazino-2-Benzothiazolinone, hydrazoneJS4DO3CU7WDTXSID0060644RefChem:788712DTXCID50430532-Hydrazinylbenzo[d]thiazole2-Hydrazino-1,3-benzothiazoleBenzothiazolohydrazine

Show more names

2 HzBTZ2-HzBTZAKOS B003351AKOS BC-3071IDO1 inhibitor 1IDO1-inhibitor-1AKOS BBS-00007373IFLAB-BB F0896-0067

Benzothiazol-2-ylhydrazine1,3-benzothiazol-2-ylhydrazineBenzothiazol-2-yl-hydrazineIDO1-IN-12-BENZOTHIAZOLYLHYDRAZINE2-hydrazinyl-1,3-benzothiazoleUSAF EK-3967MFCD00041849

Database identifiers

CAS: 615-21-4
PubChem CID: 11988
DTXSID: DTXSID0060644
ChEMBL: CHEMBL1933308
UNII: JS4DO3CU7W
EC Number: 210-416-6
Nikkaji: J41.952D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 79.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 198 · 198-202 °C (lit.)
Boiling point: 352.4 · 352.4±25.0 °C(Predicted)
Density: 1.2404 · 1.2404 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility: Solubility in hot methanol almost transparent.
pka: 2.81 · 2.81±0.20(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
InChI: InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)
InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2N=C1NN
CAS DataBase Reference: 615 · 615-21-4(CAS DataBase Reference)
FDA UNII: 4 DO3CU7W · JS4DO3CU7W

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (91.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 2(3H)-Benzothiazolone, hydrazone

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 3 (91.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: DL4725000
ridadr: UN 2811 6.1/PG 3
hs_code: 29342000
risk_code: 22-36/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzothiazole, 2-hydrazinyl-: INACTIVE

Applications

UsesIt is employed in the spectrophotometric analysis determination of methenamine and its salts. It is also used in the detection and repair mechanism of Etheno-DNA adducts.