2-Amino-4-methoxybenzoic acid

HCID 351010CAS 4294-95-5

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Grundinformationen

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

Namen und Bezeichner

Bevorzugter Name: 2-Amino-4-methoxybenzoic acid
IUPAC: 2-amino-4-methoxybenzoic acid
Englischer Name: 2-Amino-4-methoxy-benzoic acid
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

2-Amino-4-methoxybenzoic acidDTXSID70325772RefChem:464318DTXCID40276888630-055-14294-95-54-Methoxyanthranilic acid2-amino-4-methoxy-benzoic acidMFCD006677292-Amino-p-anisic AcidBENZOIC ACID, 2-AMINO-4-METHOXY-2-Amino-4-methoxybenzoic Acid; NSC 517873

Weitere Namen anzeigen

Metoclopramide Impurity 542-AMino-4-Metnoxybenzoic acid2-amine-4-methoxybenzoic acid2-azanyl-4-methoxy-benzoic acid

4-methoxy-anthranilic acid4-Methoxy anthranilic acidMetoclopramide Impurity 1092-Amino-4-methoxybenzoicacidSCHEMBL147211m-Anisidine-6-carboxylic Acid2-Amino-4-methoxy benzoic acid4-methoxy-2-amino-benzoic acid

Datenbank-Bezeichner

CAS: 4294-95-5
PubChem CID: 351010
DTXSID: DTXSID70325772
EC Number: 630-055-1
Nikkaji: J1.402.047K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
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: 175 · 175-180 °C
Siedepunkt: 339.8 · 339.8±27.0 °C(Predicted)
Dichte: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 5.21 · 5.21±0.10(Predicted)
Farbe: White to Light yellow to Light orange
Major Application: peptide synthesis
InChI: InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey: HHNWXQCVWVVVQZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC)C=C1N
CAS Datenbank: 4294 · 4294-95-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (85.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (16.7%): 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 48 reports by companies from 5 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.