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4-Methoxybiphenyl

HCID 11943
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
613-37-6
표준 SMILES
COc1ccc(-c2ccccc2)cc1
InChIKey
RHDYQUZYHZWTCI-UHFFFAOYSA-N
분자식
C13H12O
평균 분자량
184.23 g/mol
단동위원소 질량
184.088815

이름 및 식별자

우선 이름
4-Methoxybiphenyl
IUPAC
1-methoxy-4-phenylbenzene
영어명
4-Methoxybiphenyl
분자식
C13H12O
분자량
184.23

이름 및 동의어

4-METHOXYBIPHENYL613-37-64-Phenylanisole4-Methoxy-1,1'-biphenylp-Phenylanisolep-MethoxybiphenylAnisole, p-phenyl-1,1'-Biphenyl, 4-methoxy-Biphenyl, 4-methoxy036WEA2OUDNSC-3793DTXSID2060620
이름 더 보기
NSC3793NSC 3793p-phenyl-anisol
RefChem:99634DTXCID0043000210-339-84-Methoxy-biphenyl1-methoxy-4-phenylbenzeneMFCD00014897ZINC1080160HSDB 5502

데이터베이스 식별자

CAS
613-37-6
PubChem CID
11943
DTXSID
DTXSID2060620
ChEMBL
CHEMBL3800635
UNII
036WEA2OUD
EC Number
210-339-8
Nikkaji
J53.465J

물성

구조 계산 물성

XLogP
4
극성 표면적
9.2 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
14
형식 전하
0
복잡도
153

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Aromatic Compounds
SpringerMaterials PropertiesChemical structure
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Density1.0278 AT 100 °C/4 °C
Color/FormPLATES FROM ALCOHOL
SolubilityINSOL IN WATER; SOL IN ETHER, ETHANOL
Boiling Point157 °C AT 10 MM HG
Melting Point90 °C
Vapor Pressure0.000799 [mmHg]
Refractive IndexMAX ABSORPTION (ALCOHOL): 261 NM (LOG E= 4.32); INDEX OF REFRACTION: 1.5744 AT 100 °C
Physical DescriptionSolid; [HSDB] White solid; [MSDSonline]
Other Experimental Properties

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

유해성 정보

Regulatory InformationChemical: 1,1'-Biphenyl, 4-methoxy-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryA tumorigen; [RTECS] Emergency treatment: see Biphenyl. [HSDB] May cause irritation; [MSDSonline]

안전 및 보호

Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

독성 정보

InteractionsPRETREATMENT OF RATS WITH IMIPRAMINE, MEPROBAMATE, OR BUTYLATED HYDROXYTOLUENE HAD LITTLE IF ANY EFFECT ON DEALKYLATION OF 4-METHOXYBIPHENYL.
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Non-Human Toxicity ExcerptsPRETREATMENT OF RATS WITH IP INJECTIONS OF PHENOBARBITONE, DDT, OR GAMMEXANE /LINDANE/ AT 1 MG/DAY FOR 3 DAYS INCREASED THE DEALKYLATION OF 4-METHOXYBIPHENYL.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
BZ8850000
HS 번호
2909309090
safety_code

화학 및 산업

약리 정보

Metabolism/Metabolites · 5건

SPECIES VARIATION IN IN VITRO O-DEMETHYLATION TO 4-HYDROXYBIPHENYL (RECORDED AS NMOL/MG LIVER-HR) RANGED FROM 0.4 RAINBOW TROUT, 0.9 FROG, 1.7 CHICKEN, 8.0 RABBIT, 3.0 RAT, 3.2 MOUSE, 2.3 HAMSTER, TO 2.3 GUINEA PIG. /FROM TABLE/

THE CONVERSION OF BIPHENYL & 4-METHOXYBIPHENYL TO 4-HYDROXYBIPHENYL BY RAT LIVER MICROSOMES WAS MEDIATED BY THE MICROSOMAL MONOOXYGENASE SYSTEM & BOTH SUBSTRATES BOUND TO CYTOCHROME P450 TO GIVE A TYPE I BINDING SPECTRUM, ALTHOUGH THE MAXIMUM & MINIMUM WAVELENGTHS DIFFERED BETWEEN THE 2 SUBSTRATES. THE DIFFERENTIAL EFFECT OF ENZYME INDUCERS, METYRAPONE INHIBITION, & ETHANOL INHIBITION ON BIPHENYL 4-HYDROXYLATION & METHOXYBIPHENYL O-DEMETHYLATION SUGGESTS THAT THESE 2 REACTIONS ARE MEDIATED BY DIFFERENT CYTOCHROME P450 HEMOPROTEINS.

THE MICROSOMAL & SOLUBLE FRACTIONS FROM A TROUT LIVER HOMOGENATE DEALKYLATED 4-METHOXYBIPHENYL. LIVER PREPN FROM THE FROG RANA TEMPORARIA DEALKYLATED 4-METHOXYBIPHENYL ... 2-DEALKYLATION OCCURRED MORE RAPIDLY THAN 4-DEALKYLATION IN THE TROUT PREPN, WHEREAS THE REVERSE WAS TRUE FOR THE FROG PREPN.

The effects of beta-naphthoflavone on 4-methoxybiphenyl and biphenyl metabolism were studied in rats. Male Wistar rats were pretreated with 0 to 80 mg/kg beta-naphthoflavone. Forty hours later, the animals were /sacrificed/ and hepatocytes and liver microsomes were isolated. After incubation with 4-methoxybiphenyl or biphenyl, the rate of production of 4-hydroxybiphenyl was measured. Hepatic microsomes from rats pretreated with 0 or 40 mg/kg beta-naphthoflavone and incubated with biphenyl or 4-methoxybiphenyl were treated with metyrapone, alpha-naphthoflavone or ethanol and the effects on 4-methoxybiphenyl-O-demethylase (MBPD) and biphenyl-4-hydroxylase (BPOH) activity were investigated. The rate of formation of 4-hydroxybiphenyl from 4-methoxybiphenyl hepatocytes and microsomes from non-pretreated rats was essentially the same as that from biphenyl in hepatocytes and microsomes from rats pretreated with beta-naphthoflavone. MBPD and BPOH activities in microsomes from rats not pretreated with beta-naphthoflavone were essentially the same. MBPD activity was inhibited by metyrapone to a significantly greater extent than BPOH activity. BPOH activity, however, was inhibited to a greater extent by ethanol and alpha-naphthoflavone than MBPD activity. Hepatocytes were incubated with biphenyl with or without beta-naphthoflavone pretreatment and the pattern of conjugation of 4-hydroxybiphenyl was determined. In non-pretreated rats, sulfate and glucuronic acid conjugates of 4-hydroxybiphenyl were formed in approximately equal amounts, each presenting 41 to 44% of the total 4-hydroxybiphenyl formed. In the pretreated rats, the sulfate conjugate represented only 22% of the total 4-hydroxybiphenyl formed while the qlucuronic acid conjugate represented 60% of the total. The /results suggest/ that the difference in cellular metabolism between biphenyl and 4-methoxybiphenyl is due to competition between beta-naphthoflavone and biphenyl or their metabolites for common metabolic pathways. The type of cytochrome P450 involved in forming 4-hydroxybiphenyl does not effect the pattern of conjugation.

관련 반응

223건
반응 기록 만들기
HRID 72087 반응식
HRID 72087생성물로uspto-grants-2014_09
HRID 118215 반응식
HRID 118215반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 121921 반응식
HRID 121921생성물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 164982 반응식
HRID 164982반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 213366 반응식
HRID 213366생성물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 227854 반응식
HRID 227854생성물로uspto-grants-2009_07
HRID 227872 반응식
HRID 227872생성물로uspto-grants-2009_07
HRID 231006 반응식
HRID 231006반응물로uspto-grants-1989_07
1 / 28 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
UV: 1756 (Sadtler Research Laboratories Spectral Collection) /Biphenyl, 2-methoxy/

물리화학적 성질

녹는점
86 · 86-90 °C(lit.)
끓는 점
157 °C · 157 °C (10 mmHg)
밀도
1.0278 · 1.0278
굴절률
1.5744 · 1.5744 (estimate)
인화점
157 °C/10mm · 157°C/10mm
저장 조건
Sealed in dry,Room Temperature
물리적 상태
powder, crystals or chunks
색상
알코올로 재결정된 잎 모양 또는 조각 모양의 고체
BRN
2043157 · 2043157
주요 응용
진단 검사 제조혈액학조직학
InChI
InChI=1S/C13H12O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKey
RHDYQUZYHZWTCI-UHFFFAOYSA-N
SMILES
C1(C2=CC=CC=C2)=CC=C(OC)C=C1
NIST
P-phenylanisole(613-37-6)
EPA
1 · 1,1'-Biphenyl, 4-methoxy- (613-37-6)

화학적 성질

white powder

24/25
위험 등급
IRRITANT
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
613-37-6(Hazardous Substances Data)

The response of hepatocytes to 4-hydroxybiphenyl (HP) in the presence of ascorbic acid was investigated in vitro. Livers from male Wistar rats were excised and hepatocyte suspensions were prepared. For assay of 0-demethylation of 4-methoxybiphenyl (MBP) the acidified incubation mixture was incubated with crude beta-glucuronidase. Total HP was extracted and fluorescence was measured. For assay of conjugated metabolites of HP and sequential metabolism of MBP the incubation mixture was extracted to remove unconjugated metabolites of HP and the mixture was treated with crude beta-glucuronidase. Ascorbic acid was added to the cell incubations with preincubated at 37 °C for 5 min before adding the appropriate substrate. During a 60 min incubation of hepatocytes with HP about 55 nanomoles of conjugates were produced; 84% was in the form of glucuronide conjugates. Preincubation with ascorbic acid at 130 to 600 micromoles significantly incr glucuronylation in a dose related manner between 130 and 400 micromoles. Higher ascorbic acid concentrations resulted in sulfation inhibition. Sulfate was the major conjugate produced during the conjugation of HP from MBP in the presence of ascorbic acid. The normal serum concentrations of ascorbic acid did not effect the glucuronylation pathway but high concentrations inhibited sulfation and enhanced glucuronylation to a similar degree. Ascorbic acid did not effect 0-demethylation of MBP nor did it influence cellular lipid peroxidation. The /results suggest/ that high concentrations of ascorbic acid inhibit sulfation of MBP in isolated rat hepatocytes. Inhibition occurs when HP is added directly to the cells or by in situ generation from HP.

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information1,1'-Biphenyl, 4-methoxy-: INACTIVE

상·하류 제품 정보

상류 원료

4-Methoxyphenyl 4-methylbenzenesulfonate4-Methoxyphenyltrimethoxysilane트라이페닐 비스무트트리부틸(4-메톡시페닐)스탄난4-Methoxyphenylmagnesium bromide(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene페닐붕산4-메톡시페놀아닐린아이오도벤젠4-Chloroanisole트리뷰틸페닐틴

하류 제품

5-페닐-오-아니시딘Methyl 4'-hydroxy[1,1'-biphenyl]-4-carboxylate