Grundinformationen
- CAS
31519-22-9- Standard-SMILES
O=C(O)c1cc(O)c2ccccc2c1O- InChIKey
VOJUXHHACRXLTD-UHFFFAOYSA-N- Summenformel
- C11H8O4
- Durchschnittliche Molmasse
- 204,18 g/mol
- Monoisotopische Masse
- 204,04225874
Überblick
1,4-dihydroxy-2-naphthoic acid is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a member of naphthalenediols, a naphthoic acid, a dihydroxy monocarboxylic acid and a naphthohydroquinone. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.
Namen und Bezeichner
- Bevorzugter Name
- 1,4-Dihydroxy-2-naphthoic acid
- IUPAC
- 1,4-dihydroxynaphthalene-2-carboxylic acid
- Lokaler Name
- 1,4-Dihydroxy-2-naphthoesure
- Englischer Name
- 1,4-Dihydroxy-2-naphthoic acid
- Summenformel
- C11H8O4
- Molmasse
- 204.18
Namen und Synonyme
1,4-Dihydroxy-2-naphthoic acid31519-22-91,4-Dihydroxynaphthalene-2-carboxylic acid1,4-Dihydroxy-2-naphthalenecarboxylic acidDTXSID00377301U77MR5Q7ODTXCID8017730CHEBI:18094RefChem:906982250-674-72-Naphthalenecarboxylic acid, 1,4-dihydroxy-MFCD00010370
Weitere Namen anzeigen
DHNA1,4-dihydroxy-2-naphthoate4-Dihydroxy-2-naphthoic acid1,4-Hydroxy-2-naphthoic acid1,4-Dohydroxy-2-naphthoic acid1,4 -DIHYDOXY-2-NAPHTHOIC ACIDAminolevulinic Acid Impurity 71,4-DIHYDROXY-2-NAPHTHALIC ACID
1,4-Dihydroxy-2-naphtoic acidUNII-1U77MR5Q7O1,4-Dihydroxy-2-naphthoicAcidEINECS 250-674-7CBMicro_022187bmse000688C03657Oprea1_682770
Datenbank-Bezeichner
- CAS
31519-22-9
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 77,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 253
Physikochemische Eigenschaften
- Schmelzpunkt
- 220 °C · 220 °C (dec.) (lit.)
- Siedepunkt
- 461.7 · 461.7±40.0 °C(Predicted)
- Dichte
- 1.535 · 1.535±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 2.89 · 2.89±0.30(Predicted)
- Farbe
- White to Amber to Dark green
- Wasserlöslichkeit
- Slightly soluble in water.
- InChI
- InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
- InChIKey
- VOJUXHHACRXLTD-UHFFFAOYSA-N
- SMILES
- C1(O)=C2C(C=CC=C2)=C(O)C=C1C(O)=O
- CAS Datenbank
- 31519 · 31519-22-9(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Naphthalenecarboxylic acid, 1,4-dihydroxy- (31519-22-9)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information2-Naphthalenecarboxylic acid, 1,4-dihydroxy-: ACTIVE
Anwendungen
Verwenden1,4-Dihydroxy-2-naphthoic acid from Propionibacterium freudenreichii is known to promote the proliferation of Bifidobacterium. It has potential therapeutic application for psoriasis treatment.
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