CAS 1629-95-4 2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one (HCID 587874)

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Basic information

CAS: 1629-95-4
Standard SMILES: CC1(C)CC(=O)c2sc(N)nc2C1
InChIKey: KFWIDHVBJCCTNN-UHFFFAOYSA-N
Molecular formula: C9H12N2OS
Average molar mass: 196.27 g/mol
Monoisotopic mass: 196.067034

Names & identifiers

Preferred name: 2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one
IUPAC: 2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
English name: 2-Amino-5,5-dimethyl-5,6-dihydrobenzothiazol-7(4H)-one
Molecular formula: C9H12N2OS
Molecular weight: 196.27

Names & synonyms

1629-95-42-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-oneDTXSID80343169RefChem:255624DTXCID40294249KFWIDHVBJCCTNN-UHFFFAOYSA-N2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one2-amino-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one7(4H)-Benzothiazolone, 2-amino-5,6-dihydro-5,5-dimethyl-MFCD001701872-Amino-5,5-dimethyl-5,6-dihydro-1,3-benzothiazol-7(4H)-one2-amino-5,5-dimethyl-4,5,6-trihydrobenzothiazol-7-one

Show more names

5,5-dimethyl-4,6-dihydro-2H-1,3-benzothiazol-2-amine2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one - [A71589]

2-amino-5,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-oneF0266-2924MLS0000587702-amino-5,5-dimethyl-5,6-dihydrobenzothiazol-7(4h)-one2-amino-5,5-dimeCambridge id 5141032Oprea1_022669Oprea1_431931

Database identifiers

CAS: 1629-95-4

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 242

Physicochemical properties

Melting point: 212 °C · 212 °C(Solv: water (7732-18-5))
Boiling point: 357.5 · 357.5±11.0 °C(Predicted)
Density: 1.256 · 1.256±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 3.4 · 3.40±0.40(Predicted)
color: Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2934208090 · 2934208090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2934208090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313