158938-08-0 4-N-Pentoxyterphenyl-carbonic acid (HCID 9798987)

이름 및 식별자

우선 이름: 158938-08-0 4-N-Pentoxyterphenyl-carbonic acid
IUPAC: 4-[4-(4-pentoxyphenyl)phenyl]benzoic acid
영어명: [1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)-
분자식: C24H24O3
분자량: 360.45

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 7.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 8
무거운 원자 수: 27
형식 전하: 0
복잡도: 425

물리화학적 성질

끓는 점: 557.9 · 557.9±43.0 °C(Predicted)
밀도: 1.117 · 1.117
저장 조건: Sealed in dry,Room Temperature
산도 계수 (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

화학적 성질

off-white solid

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

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

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야 · 1건

용도4''''-(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.