2-Aminothiophene-3-carboxamide

HCID 699495

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Basic information

CAS: 14080-51-4
Standard SMILES: NC(=O)c1ccsc1N
InChIKey: WHZIZZOTISTHCT-UHFFFAOYSA-N
Molecular formula: C5H6N2OS
Average molar mass: 142.18 g/mol
Monoisotopic mass: 142.02008381

Names & identifiers

Preferred name: 2-Aminothiophene-3-carboxamide
IUPAC: 2-aminothiophene-3-carboxamide
English name: 2-AMINO-THIOPHENE-3-CARBOXYLIC ACID AMIDE
Molecular formula: C5H6N2OS
Molecular weight: 142.18

Names & synonyms

2-aminothiophene-3-carboxamide14080-51-42-amino-3-thiophenecarboxamideDTXSID80351401RefChem:465229DTXCID70302467673-555-52-Amino-thiophene-3-carboxylic acid amide3-Thiophenecarboxamide, 2-amino-MFCD00706455MLS000709853SCHEMBL164691

Show more names

AKOS 93830AKOS B014696CHEMBRDG-BB 3014696ART-CHEM-BB B014696TIMTEC-BB SBB0070652-AMino-3-carbaMoylthiophene

IFLab1_0007672-azanylthiophene-3-carboxamideBDBM52637BBL013529F0238-0176CS-W004718SMR000287016SY015489

Database identifiers

CAS: 14080-51-4
PubChem CID: 699495
DTXSID: DTXSID80351401
ChEMBL: CHEMBL1335965
EC Number: 673-555-5
Nikkaji: J550.013C

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 97.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 153 · 153-155°C
Boiling point: 321.8 · 321.8±22.0 °C(Predicted)
Density: 1.423 · 1.423±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder to crystal
pka: 15.58 · 15.58±0.50(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C5H6N2OS/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8)
InChIKey: WHZIZZOTISTHCT-UHFFFAOYSA-N
SMILES: C1(N)SC=CC=1C(N)=O
CAS DataBase Reference: 14080 · 14080-51-4(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H317-H319
Precautionary statements: 261 · P261-P264-P280-P301+P310-P302+P352-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36-43
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (25%)

Safety data

wgk: WGK 3
hs_code: 2934999090
risk_code: 22-36-43
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,Xn
safety_code: 26-36/37
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H317-H319
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Sens. 1
Precautionary statements: P261-P264-P280-P301+P310-P302+P352-P305+P351+P338