Methyl 3-amino-5-phenylthiophene-2-carboxylate

HCID 700562

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Basic information

CAS: 100063-22-7
Standard SMILES: COC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: QESSCNMSOLRYBO-UHFFFAOYSA-N
Molecular formula: C12H11NO2S
Average molar mass: 233.29 g/mol
Monoisotopic mass: 233.05104959

Names & identifiers

Preferred name: Methyl 3-amino-5-phenylthiophene-2-carboxylate
IUPAC: methyl 3-amino-5-phenylthiophene-2-carboxylate
English name: Methyl 3-amino-5-phenylthiophene-2-carboxylate
Molecular formula: C12H11NO2S
Molecular weight: 233.29

Names & synonyms

methyl 3-amino-5-phenylthiophene-2-carboxylate100063-22-7DTXSID70351450RefChem:354856DTXCID00302516640-912-12-Thiophenecarboxylic acid, 3-amino-5-phenyl-, methyl esterMFCD00068161CHEMBL207663methyl 3-amino-5-(4-phenyl)thiophene-2-carboxylateF2146-00373-amino-5-phenyl-thiophene-2-carboxylic acid methyl ester

Show more names

AKOS 91618Methyl 3-amino-5-phenylthiophene-2-carboxyl3-AMINO-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID3-Amino-2-(methoxycarbonyl)-5-phenylthiopheneMethyl 3-aMino-5-phenylthiophen-2-carboxylate3-amino-4-methyl-5-phenyl-2-thiophenecarboxylate

Methyl 3-amino-5-phenyl-2-thiophenecarboxylateMaybridge1_003977methyl 3-amino-5-phenyl-thiophene-2-carboxylateSCHEMBL4317943-amino-5-phenylthiophene-2-carboxylic acid methyl esterHMS552M17TIMTEC-BB SBB005525BUTTPARK 33\08-14

Database identifiers

CAS: 100063-22-7
PubChem CID: 700562
DTXSID: DTXSID70351450
ChEMBL: CHEMBL207663
EC Number: 640-912-1
Nikkaji: J2.048.489F

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 147 °C · 147 °C
Boiling point: 442.5 · 442.5±45.0 °C(Predicted)
Density: 1.265 · 1.265±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: crystalline powder
pka: 1.7 · 1.70±0.10(Predicted)
color: Yellow
CAS DataBase Reference: 100063 · 100063-22-7(CAS DataBase Reference)
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: 36 · 36/37/38-22
Safety Statements: 24 · 24/25
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (28.6%): 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)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.