4''-(ペンチルオキシ)-[1,1':4',1''-テルフェニル]-4-カルボン酸

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

HCID 9798987

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 158938-08-0
標準SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: APIUMVXKBCYBSC-UHFFFAOYSA-N
分子式: C24H24O3
平均分子量: 360.4 g/mol
単同位体質量: 360.17254462

名称と識別子

優先名称: 158938-08-0 4-N-Pentoxyterphenyl-carbonic acid
IUPAC: 4-[4-(4-pentoxyphenyl)phenyl]benzoic acid
現地名: 4''-(ペンチルオキシ)-[1,1':4',1''-テルフェニル]-4-カルボン酸
英語名: [1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)-
分子式: C24H24O3
分子量: 360.45

名称と別名

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

名称をさらに表示

4''-(ペンチルオキシ)-[1,1':4',1''-テルフェニル]-4-カルボン酸4'-[4-(ペンチルオキシ)フェニル]-[1,1'-ビフェニル]-4-カルボン酸4-(4′-ペントキシ-4-ビフェニリル)安息香酸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

データベース識別子

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

物性

構造計算による物性

XLogP: 7.4
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 8
重原子数: 27
形式電荷: 0
複雑度: 425

物理化学的性質

沸点: 557.9 · 557.9±43.0 °C(Predicted)
比重(密度): 1.117 · 1.117
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(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
SMILES: C1(C2=CC=C(C3=CC=C(OCCCCC)C=C3)C=C2)=CC=C(C(O)=O)C=C1

化学的性質

化学的特性off-white solid

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (75%)；Acute Tox. 4 (75%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (50%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野 · 1 件

使用4''''-(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.