Methyl 4-Formamidobenzoate - CAS 53405-05-3

Name: Methyl 4-Formamidobenzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028203
Product Name:	Methyl 4-Formamidobenzoate
CAS:	53405-05-3
Synonyms:	4-formamidobenzoic acid methyl ester; methyl 4-formamidobenzoate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl 4-formamidobenzoate
Description:	Methyl 4-Formamidobenzoate acts as a reagent in the synthetic preparation of tetrahydroisoquinoline derivatives which are used pharmaceutically as coagulation factor XIa inhibitors.
Molecular Weight:	179.17
Molecular Formula:	C9H9NO3
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)NC=O
InChI:	InChI=1S/C9H9NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-6H,1H3,(H,10,11)
InChI Key:	BPGCKMCHSYSDJD-UHFFFAOYSA-N
LogP:	1.75040

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Related Functional Groups

Carbonyl Compounds

[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid
[1016519-61-1]C8H10N2O2
2-(Methyl-2-pyridylamino)acetic Acid

Publication Number	Title	Priority Date
US-9862675-B1	Method of N-formylating amines with a phosphonic anhydride	20170705
EP-2978751-A1	Tetrahydroisoquinolines containing substituted azoles as factor xia inhibitors	20130325
EP-2978751-B1	Tetrahydroisoquinolines containing substituted azoles as factor xia inhibitors	20130325
ES-2712699-T3	Tetrahydroisoquinolines containing substituted azoles as inhibitors of factor XIa	20130325
US-2016145263-A1	Tetrahydroisoquinolines containing substituted azoles as factor xia inhibitors	20130325

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.058243149
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.058243149
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4