CAS 4815-24-1 Ethyl 2-amino-4,5-dimethyl3-thenoate (HCID 78536)

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Basic information

CAS: 4815-24-1
Standard SMILES: CCOC(=O)c1c(N)sc(C)c1C
InChIKey: JYSDXODDWAQWJR-UHFFFAOYSA-N
Molecular formula: C9H13NO2S
Average molar mass: 199.27 g/mol
Monoisotopic mass: 199.06669983

Names & identifiers

Preferred name: Ethyl 2-amino-4,5-dimethyl3-thenoate
IUPAC: ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
English name: ETHYL 2-AMINO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE
Molecular formula: C9H13NO2S
Molecular weight: 199.27

Names & synonyms

ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate4815-24-13-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl esterEthyl 2-amino-4,5-dimethyl3-thenoate2-Amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl esterR50Y14M25SEINECS 225-387-5NSC 86908NSC-86908UNII-R50Y14M25S2-amino-3-carbethoxy-4,5-dimethylthiopheneDTXSID30197437

Show more names

AKOS 92580AURORA 4294AKOS B000515AKOS MSC-0423Ethyl 2-aMino-4BUTTPARK 30\06-10AKOS BBS-00002580IFLAB-BB F0777-0822ART-CHEM-BB B000515TIMTEC-BB SBB005519

2-AMINO-3-(ETHOXYCARBONYL)-4,5-DIMETHYLTHIOPHENERefChem:138563DTXCID40119928225-387-5MFCD00085051NSC869082-amino-4,5-dimethylthiophene-3-carboxylic acid ethyl esterEthyl 2-amino-4,5-dimethyl-3-thiophenecarboxylate

Database identifiers

CAS: 4815-24-1
PubChem CID: 78536
DTXSID: DTXSID30197437
UNII: R50Y14M25S
EC Number: 225-387-5
Nikkaji: J262.476A

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 90 °C · 90 °C
Boiling point: 302.9 · 302.9±37.0 °C(Predicted)
Density: 1.185 · 1.185±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 0.56 · 0.56±0.10(Predicted)
color: White to Light yellow
λmax: 310 nm · 310nm(MeOH)(lit.)
InChI: InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3
InChIKey: JYSDXODDWAQWJR-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=C(C)C=1C(OCC)=O
CAS DataBase Reference: 4815 · 4815-24-1(CAS DataBase Reference)
FDA UNII: 50 Y14M25S · R50Y14M25S
UNSPSC Code: 12352200 · 12352200

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (40%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (40%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (40%)；Acute Tox. 4 (40%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (40%)；STOT SE 3 (80%)

Safety data

wgk: WGK 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT

Chemistry & industry

Applications · 1 item

Uses2-Amino-4,5-dimethyl-3-thiophenecarboxylic Acid Ethyl Ester is used in the preparation triazine and pyrimidine derivatives as anti-inflammatory and analgesic agents. Also used in the synthesis of antioxidants through heteroaryl amines as well as CB2 cannabinoid receptor partial agonists.