5-Methoxyanthranilic acid

HCID 277930CAS 6705-03-9

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Grundinformationen

Standard-SMILES: COc1ccc(N)c(C(=O)O)c1
InChIKey: UMKSAURFQFUULT-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Überblick

2-Amino-5-methoxybenzoic acid is a methoxybenzoic acid.

Namen und Bezeichner

Bevorzugter Name: 5-Methoxyanthranilic acid
IUPAC: 2-amino-5-methoxybenzoic acid
Englischer Name: 2-Amino-5-methoxybenzoic acid
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

5-Methoxyanthranilic acidRefChem:4646292-Amino-5-methoxybenzoic acid6705-03-92-Amino-5-methoxybenzoicacidBenzoic acid, 2-amino-5-methoxy-2-amino-5-methoxy-benzoic acidMFCD00016509SCHEMBL2211412-amino-5-methoxy benzoic acid2-Amino-5-methoxybenzoic acid #NSC126996

Weitere Namen anzeigen

2-AMino-5-Methoxyben2-Amino-5-MethoxybenzoicMefenamic Acid Impurity 21Anthranilic acid, 5-methoxy-5-Methoxyanththranillic Acid2-AMINO-5-METHOXYLBENZOIC ACID2-Amino-5-MethoxybenzoicAcid98%2-azanyl-5-methoxy-benzoic acid

2-Amino-5-methoxybenzoic acid, 97%AKOS005145853CS-W009211NSC-126996EN300-1058395-methoxy anthranilic acid3-Methoxy-6-aminobenzoic acidSCHEMBL29380973

Datenbank-Bezeichner

CAS: 6705-03-9
PubChem CID: 277930
DTXSID: DTXSID50298930
ChEBI: CHEBI:181435
EC Number: 628-679-4
Nikkaji: J1.555.626I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 72,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-152 °C
Siedepunkt: 349.9 · 349.9±27.0 °C(Predicted)
Dichte: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 2.08 · 2.08±0.10(Predicted)
Farbe: White to yellow to pale orange
BRN: 777690 · 777690
Major Application: peptide synthesis
InChI: InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey: UMKSAURFQFUULT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1N
CAS Datenbank: 6705 · 6705-03-9(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Methoxyanthranilic acid(6705-03-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (87.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29225090
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-36-37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden2-Amino-5-methoxybenzoic Acid is used in the synthesis of quinazolinone class of histamine H3 receptor inverse agonists. It is also used in the synthesis of Alogliptin, a selective inhibitor of the s erine protease dipeptidyl peptidase IV.