2-Amino-6-benzothiazolol

HCID 33462

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Basic information

CAS: 26278-79-5
Standard SMILES: Nc1nc2ccc(O)cc2s1
InChIKey: VLNVTNUTGNBNBY-UHFFFAOYSA-N
Molecular formula: C7H6N2OS
Average molar mass: 166.2 g/mol
Monoisotopic mass: 166.02008399

Names & identifiers

Preferred name: 2-Amino-6-benzothiazolol
IUPAC: 2-amino-1,3-benzothiazol-6-ol
English name: 2-AMINO-BENZOTHIAZOL-6-OL
Molecular formula: C7H6N2OS
Molecular weight: 166.2

Names & synonyms

2-Amino-6-hydroxybenzothiazole2-amino-1,3-benzothiazol-6-ol2-Amino-6-benzothiazolol6-Hydroxy-2-aminobenzothiazole6-Hydroxybenzothiazol-2-amineBRN 0127746UNII-72I21UFH5P72I21UFH5PBENZOTHIAZOLE, 2-AMINO-6-HYDROXY-DTXSID101809034-27-00-05450 (Beilstein Handbook Reference)RefChem:85299

Show more names

ASISCHEM X25426VITAS-BB TBB000062TIMTEC-BB SBB0104762-AMINO-BENZOTHIAZOLE-6-OL

DTXCID10103394673-351-6InChI=1/C7H6N2OS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H,(H2,8,926278-79-52-aminobenzothiazol-6-ol2-aminobenzo[d]thiazol-6-ol2-Amino-benzothiazol-6-ol6-benzothiazolol, 2-amino-

Database identifiers

CAS: 26278-79-5
PubChem CID: 33462
DTXSID: DTXSID10180903
ChEMBL: CHEMBL1498947
UNII: 72I21UFH5P
EC Number: 673-351-6
Nikkaji: J41.962A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 87.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 243 · 243-250℃
Boiling point: 394.6 · 394.6±34.0 °C(Predicted)
Density: 1.553 · 1.553±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.69 · 8.69±0.40(Predicted)
form: solid
Appearance: Off-white to gray Solid
InChI: InChI=1S/C7H6N2OS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H,(H2,8,9)
InChIKey: VLNVTNUTGNBNBY-UHFFFAOYSA-N
SMILES: S1C2=CC(O)=CC=C2N=C1N
CAS DataBase Reference: 26278 · 26278-79-5(CAS DataBase Reference)
FDA UNII: 72 I21UFH5P · 72I21UFH5P
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H319
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-36-20/21/22-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934208090 · 2934208090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2

Safety & regulation

Safety data

wgk: 3
hs_code: 2934208090
risk_code: 36/37/38-36-20/21/22-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H319
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-Amino-6-hydroxybenzothiazole is a reagent used in the chemical synthesis of new benzothiazole derivatives with anti proliferative and antiiconvulsant activity.