2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

HCID 290223

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Basic information

CAS: 4815-28-5
Standard SMILES: NC(=O)c1c(N)sc2c1CCCC2
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-N
Molecular formula: C9H12N2OS
Average molar mass: 196.27 g/mol
Monoisotopic mass: 196.067034

Names & identifiers

Preferred name: 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
IUPAC: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
English name: 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Molecular formula: C9H12N2OS
Molecular weight: 196.27

Names & synonyms

2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamideDTXSID80964015RefChem:463987DTXCID901391734875-065-94815-28-52-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamideMFCD001112772-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amideBenzo[b]thiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxamideCHEMBL567508

Show more names

AURORA 971AKOS B000691AKOS BBB/013AKOS MSC-0467ASISCHEM V83886AKOS BBS-00000705CBI-BB ZERO/005481TIMTEC-BB SBB000354CHEMBRDG-BB 3000691

SMR000059907NSC153313Oprea1_259647Oprea1_680034MLS000057631MLS000877452IFLab1_000769SCHEMBL2688221

Database identifiers

CAS: 4815-28-5
PubChem CID: 290223
DTXSID: DTXSID80964015
ChEMBL: CHEMBL567508
EC Number: 875-065-9
Nikkaji: J703.548I

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 97.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 222

Experimental & physicochemical properties

LogP1.84

Physicochemical properties

Melting point: 195 · 195-197℃
Boiling point: 332.5 · 332.5±42.0 °C(Predicted)
Density: 1.337 · 1.337±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 15.7 · 15.70±0.20(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C9H12N2OS/c10-8(12)7-5-3-1-2-4-6(5)13-9(7)11/h1-4,11H2,(H2,10,12)
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-N
SMILES: C12CCCCC=1C(C(N)=O)=C(N)S2
CAS DataBase Reference: 4815 · 4815-28-5(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, 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)

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