Folic Acid EP Impurity D (Methotrexate EP Impurity D) - CAS 119-24-4

Catalog:	BB004442
Product Name:	Folic Acid EP Impurity D (Methotrexate EP Impurity D)
CAS:	119-24-4
Synonyms:	Pteroic acid; Pyrofolic acid; p-[(2-Amino-4-hydroxy-6-pteridylmethyl)amino]benzoic Acid

Catalog	Size	Price	Stock	Quantity
BB004442	20 g	$519	In stock

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Technical Data

IUPAC Name:	4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
Description:	Pteroic Acid is one of methotrexate impurities. Methotrexate is a folic acid antagonist, used as an antineoplastic and antirheumatic.
Molecular Weight:	312.28
Molecular Formula:	C14H12N6O3
Canonical SMILES:	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI:	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChI Key:	JOAQINSXLLMRCV-UHFFFAOYSA-N
Boiling Point:	610.0±65.0 °C at 760 mmHg
Melting Point:	> 300 °C (dec.)
Purity:	> 85 %
Density:	1.690 g/cm³ (Predicted)
Solubility:	Soluble in Aqueous Base (Slightly), DMSO (Slightly)
Appearance:	Light yellow to brown solid
Storage:	Store at -20°C
MDL:	MFCD00075823
LogP:	1.67210

GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22918763	20130101	A novel (68)Ga-labeled pteroic acid-based pet tracer for tumor imaging via the folate receptor	Recent results in cancer research. Fortschritte der Krebsforschung. Progres dans les recherches sur le cancer
22302165	20120401	Electrochemically synthesized polymers in molecular imprinting for chemical sensing	Analytical and bioanalytical chemistry
22051200	20120127	Multiple point action mechanism of valproic acid-teratogenicity alleviated by folic acid, vitamin C, and N-acetylcysteine in chicken embryo model	Toxicology
22170289	20120116	Combined muta- and semisynthesis: a powerful synthetic hybrid approach to access target specific antitumor agents based on ansamitocin P3	Chemistry (Weinheim an der Bergstrasse, Germany)
21998306	20111230	The molecular basis of folate salvage in Plasmodium falciparum: characterization of two folate transporters	The Journal of biological chemistry

Complexity:	503
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	312.09708827
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	312.09708827
Rotatable Bond Count:	4
Topological Polar Surface Area:	143 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3