158938-08-0 4-N-Pentoxyterphenyl-carbonic acid

HCID 9798987CAS 158938-08-0

Grundinformationen

Standard-SMILES
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey
APIUMVXKBCYBSC-UHFFFAOYSA-N
Summenformel
C24H24O3
Durchschnittliche Molmasse
360,4 g/mol
Monoisotopische Masse
360,17254462

Namen und Bezeichner

Bevorzugter Name
158938-08-0 4-N-Pentoxyterphenyl-carbonic acid
IUPAC
4-[4-(4-pentoxyphenyl)phenyl]benzoic acid
Englischer Name
[1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)-
Summenformel
C24H24O3
Molmasse
360.45

Namen und Synonyme

158938-08-0RefChem:437496158938-08-0 4-N-Pentoxyterphenyl-carbonic acid691-410-44''-(Pentyloxy)-[1,1':4',1''-terphenyl]-4-carboxylic acid[1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)-4-[4-(4-pentoxyphenyl)phenyl]benzoic AcidAnidulafungin Impurity 3C24H24O3MFCD17019206Anidulafungin Side Chain AcidSidechainofAnidulafungin
Weitere Namen anzeigen
Anidulafungin Side Chainparapentyloxytribiphenylmacetic acid4-(4'-Pentoxy-4-biphenylyl)benzoic acid2-BROMO-5-METHYLPYRIDINE +C234:C240+C2004-{4-[4-(Pentyloxy)phenyl]phenyl}benzoic acid4''pentyloxy)-1,1“”'-terphenyl-4-carboxylic acid4″(PENTYLOXY1,1’:4’,1”-TERPHENYL]-4-CARBOXYLIC ACID
4''-(Pentyloxy)-1,1':4',1''-terphenyl-4-carboxylic acid4-(4''-pentyloxy-1,1':4',1''-terphenyl)-carboxylic acidSide chain of AnidulafunginSCHEMBL3074389APIUMVXKBCYBSC-UHFFFAOYSA-NAKOS015917919DS-8022SY020121

Datenbank-Bezeichner

CAS
158938-08-0
PubChem CID
9798987
EC Number
691-410-4
Nikkaji
J1.875.395B

Eigenschaften

Berechnete Struktureigenschaften

XLogP
7,4
Polarare Oberfläche (TPSA)
46,5 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
8
Schwere Atome
27

Physikochemische Eigenschaften

Siedepunkt
557.9 · 557.9±43.0 °C(Predicted)
Dichte
1.117 · 1.117
storage temp.
Sealed in dry,Room Temperature
pka
4.23 · 4.23±0.10(Predicted)
InChI
InChI=1S/C24H24O3/c1-2-3-4-17-27-23-15-13-21(14-16-23)19-7-5-18(6-8-19)20-9-11-22(12-10-20)24(25)26/h5-16H,2-4,17H2,1H3,(H,25,26)
InChIKey
APIUMVXKBCYBSC-UHFFFAOYSA-N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (25%): 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, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;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 CategoriesAcute Tox. 4 (75%);Acute Tox. 4 (75%);Skin Irrit. 2 (75%);Eye Irrit. 2 (50%)

Sicherheitsdaten

Alarmwort
Warnung
Gefahrenhinweise
Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4''''-(Pentyloxy)-[1,1'':4'',1''''-terphenyl]-4-carboxylic Acid is an intermediate used in the synthesis of Anidulafungin (A673000) which is a semisynthetic echinocandin that inhibits glucan synthase, an enzyme important in the formation of (1→3)-β-D-glucan, a major fungal cell wall component, and thus is used as antifungal drug.

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