4-Amino-3-hydroxybenzoic acid

HCID 137566CAS 2374-03-0

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Grundinformationen

Standard-SMILES: Nc1ccc(C(=O)O)cc1O
InChIKey: NFPYJDZQOKCYIE-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Amino-3-hydroxybenzoic acid
IUPAC: 4-amino-3-hydroxybenzoic acid
Englischer Name: 4-Amino-3-hydroxybenzoic acid
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

4-Amino-3-hydroxybenzoic acid2374-03-0benzoic acid, 4-amino-3-hydroxy-DCB6PQR8WGNSC-407243DTXSID90178409RefChem:97741DTXCID70100900629-073-23-hydroxy-4-aminobenzoic acidMFCD000170944-Amino-3-hydroxy benzoic acid

Weitere Namen anzeigen

4-Amino-3-hydroxybenzoic acid USP/EP/BP3-Hydroxy PABA3-hydroxy-4-AMino acidOxybuprocaine Impurity 3Oxybuprocaine EP Impurity C3-hydroxy-4-aminobenzoic Acids4-Amino-3-hydroxybenzoic Acid >

CHEMBL14623-Hydroxy-p-aminobenzoic acid(4-Carboxy-2-hydroxyphenyl)amineTafamidis intermediateOxybuprocaine Hydrochloride EP Impurity C2hdr4-Amino-3-hydroxybenzoicAcid4-amino-3-hydroxy-benzoic acid

Datenbank-Bezeichner

CAS: 2374-03-0
PubChem CID: 137566
DTXSID: DTXSID90178409
ChEMBL: CHEMBL1462
UNII: DCB6PQR8WG
EC Number: 629-073-2
Nikkaji: J80.460F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 83,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP0.5

Vapor Pressure0.000004 [mmHg]

Physical DescriptionTan powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 211 · 211-215 °C (lit.)
Siedepunkt: 385.7 · 385.7±37.0 °C(Predicted)
Dichte: 1.028 · 1.028
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 4.74 · 4.74±0.10(Predicted)
Farbe: Yellow-brown to brown
Wasserlöslichkeit: Soluble in chloroform, and aqeous ethanol, water (Partly miscible)
BRN: 509859 · 509859
Major Application: peptide synthesis
InChI: InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKey: NFPYJDZQOKCYIE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N)C(O)=C1
CAS Datenbank: 2374 · 2374-03-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (88.9%): 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 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27103

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29225090
risk_code: 36/37/38-22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Amino-3-hydroxybenzoic Acid is disubsituted benzoic acid used in the preparation of various pharmaceutical compounds such as sphingosine kinase inhibitors.