methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate - CAS 91076-93-6

Name: methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
Brand: BOC Sciences
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Catalog:	BB040036
Product Name:	methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
CAS:	91076-93-6
Synonyms:	3-amino-5-(4-chlorophenyl)-2-thiophenecarboxylic acid methyl ester; methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

Technical Data

IUPAC Name:	methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
Description:	methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate (CAS# 91076-93-6) is a useful research chemical.
Molecular Weight:	267.73
Molecular Formula:	C12H10ClNO2S
Canonical SMILES:	COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)N
InChI:	InChI=1S/C12H10ClNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChI Key:	MELGGDOYSMRBGA-UHFFFAOYSA-N
Boiling Point:	465.9 °C at 760 mmHg
Melting Point:	140-141 °C
Purity:	98 %
Density:	1.363 g/cm³
Solubility:	<0.6 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	White to light yellow crystal powder
MDL:	MFCD00052591
LogP:	4.01850

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

Publication Number	Title	Priority Date
FR-3001220-A1	THIENO [3,2-D] PYRIMIDIN-4 (3H) -ONE DERIVATIVES, THEIR PREPARATION AND THERAPEUTIC USES	20130118
WO-2014111666-A1	Thieno[3,2-d]pyrimidin-4(3h)-one derivatives and the preparation and pharmaceutical uses thereof	20130118
US-2012297555-A1	Treating lignocellulosic materials	20110525
US-8986399-B2	Treating lignocellulosic materials	20110525
WO-2012153154-A1	Oxetane substituted thieno pyrimidinones	20110506

Complexity:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	267.0120774
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	267.0120774
Rotatable Bond Count:	3
Topological Polar Surface Area:	80.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9