CAS 39222-73-6 Buthidazolamine (HCID 170170)

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Basic information

CAS: 39222-73-6
Standard SMILES: CC(C)(C)c1nnc(N)s1
InChIKey: ICXDPEFCLDSXLI-UHFFFAOYSA-N
Molecular formula: C6H11N3S
Average molar mass: 157.24 g/mol
Monoisotopic mass: 157.06736835

Names & identifiers

Preferred name: Buthidazolamine
IUPAC: 5-tert-butyl-1,3,4-thiadiazol-2-amine
English name: 2-Amino-5-tert-butyl-1,3,4-thiadiazole
Molecular formula: C6H11N3S
Molecular weight: 157.24

Names & synonyms

39222-73-65-tert-Butyl-1,3,4-thiadiazol-2-amine2-Amino-5-tert-butyl-1,3,4-thiadiazoleButhidazolamine1,3,4-Thiadiazol-2-amine, 5-(1,1-dimethylethyl)-X53J1T94SNEINECS 254-364-2DTXSID90681685-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-amine5-TERT-BUTYL-2-AMINO-1,3,4-THIADIAZOLE2-DIMETHYLETHYL-5-AMINO-1,3,4-THIADIAZOLERefChem:571604

Show more names

AKOS BBS-00004582TIMTEC-BB SBB0040052-Amino-5-tert-butylthiadiazole2-tert-Butyl-5-aMino-1,3,4-thiadiazole2-AMino-5-tert-butyl-1,3,4-thiadiazole 97%4-thiadiazol-2-amine,5-(1,1-dimethylethyl)-3

DTXCID30396125-(tert-Butyl)-1,3,4-thiadiazol-2-amineMFCD000404035-tert-Butyl-[1,3,4]thiadiazol-2-ylamine2-Amino-5-tertbutyl-1,3,4-thiadiazole5-(tert-butyl)-1,3,4-thiadiazole-2-ylamineUNII-X53J1T94SNTebuthiuron TP 108

Database identifiers

CAS: 39222-73-6
PubChem CID: 170170
DTXSID: DTXSID9068168
UNII: X53J1T94SN
EC Number: 254-364-2
Nikkaji: J24.649B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 80 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

PesticidesPesticide degradation product

Physicochemical properties

Melting point: 183 · 183-187 °C(lit.)
Boiling point: 272.3 · 272.3±23.0 °C(Predicted)
Density: 1.17 · 1.170±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Methanol
form: Solid
pka: 3.99 · 3.99±0.10(Predicted)
color: Yellow Crystalline
BRN: 119853 · 119853
InChI: 1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)
InChIKey: ICXDPEFCLDSXLI-UHFFFAOYSA-N
SMILES: CC(C)(C)c1nnc(N)s1
CAS DataBase Reference: 39222 · 39222-73-6(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

USGS Health-Based Screening Levels for Evaluating Water-Quality · 3 items

Tebuthiuron TP 108

Pesticide degradation product

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
risk_code: 20/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 22-26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H332

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3,4-Thiadiazol-2-amine, 5-(1,1-dimethylethyl)-: ACTIVE

Applications · 3 items

UsesIntermediate in the production on Buthidazole.

Uses2-Amino-5-tert-butyl-1,3,4-thiadiazole may be employed for the preparation of:9H -2,6-di-tert -butyl-9-(2-hydroxyphenyl)-bis(1,3,4-thia-diazolo)[3,2-a:3",2"-d]-1,3,5-triazin-8-ium chloride1,1-dimethyl-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ureaN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,4-dihydroxythiobenzamide

General Description2-Amino-5-tert-butyl-1,3,4-thiadiazole (ABTD) is a thiadiazole derivative. It inhibits the corrosion of brass in sea water samples.