CAS 119-24-4 Pteroic Acid (HCID 135398749)

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Grundinformationen

CAS: 119-24-4
Standard-SMILES: Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: JOAQINSXLLMRCV-UHFFFAOYSA-N
Summenformel: C14H12N6O3
Durchschnittliche Molmasse: 312,28 g/mol
Monoisotopische Masse: 312,09708827

Namen und Bezeichner

Bevorzugter Name: Pteroic Acid
IUPAC: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
Englischer Name: Pteroic acid
Summenformel: C14H12N6O3
Molmasse: 312.28

Namen und Synonyme

Pteroic acid119-24-44-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acidp-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid8258W48TBZNSC-149724-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acidDTXSID40152279CHEBI:27623CHEBI:370664-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid4-(((2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

Weitere Namen anzeigen

Pyrofolic acidFolic acid iMpurity D4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoic acidButterfly acidPteroic Acid (>Pteroic acid >=93%Pteroic Acid (>85%)

4-(((2-Amino-4-hydroxypteridin-6-yl)methyl)amino)benzoic acid4-[[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino]benzoic acidRefChem:870301DTXCID4074770CHEBI:38794601-589-24-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acidNSC 14972

Datenbank-Bezeichner

CAS

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 143 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 23
Formalladung: 0
Komplexität: 503

Physikochemische Eigenschaften

Schmelzpunkt: 400 ℃ · >400℃
Siedepunkt: 610 · 610.0±65.0 °C(Predicted)
Dichte: 1.69 · 1.69
storage temp.: 2 · 2-8°C
Löslichkeit: Aqueous Base (Slightly), DMSO (Slightly)
Aggregatzustand: powder
pka: 4.65 · 4.65±0.10(Predicted)
Farbe: Light Yellow to Brown
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)
InChIKey: JOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(NCC2=CN=C3C(=N2)C(=O)NC(N)=N3)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): 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, 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 3 reports by companies from 3 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 2933599590
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenPteroic Acid is a constituent as well as a degradation product of Folid Acid (F680300) formed via anzymatic hydrolysis. has been shown to activate the glutamylation of methotrexate by folylpolyglutama te synthetase.