2-Phenylbutyric Acid (HCID 7012)

개요

2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a butyric acid.

이름 및 식별자

우선 이름: 2-Phenylbutyric Acid
IUPAC: 2-phenylbutanoic acid
현지명: 2-페닐부티르산
영어명: 2-Phenylbutyric acid
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

2-Phenylbutyric acid2-Phenylbutanoic acid90-27-7alpha-Ethylphenylacetic acidButyric acid, 2-phenyl-alpha-Phenylbutyric acidBenzeneacetic acid, alpha-ethyl-alpha-Phenyl butyric acidNSC1860NSC-1860S7S079H2C2CHEBI:86545

이름 더 보기

2-페닐부티르산PHENYLBUTYRATE SODIUMPhenobarbital Impurity 3α-Ethylbenzeneacetic acidBenzeneacetic acid, α-ethyl-AURORA KA-7220UNII:S7S079H2C2

DTXSID90861682RefChem:478145DTXCID40810569201-982-5Benzeneacetic acid, .alpha.-ethyl-2-Ethyl-2-phenylacetic AcidMFCD00002667(+/-)-2-Phenylbutyric acid

데이터베이스 식별자

CAS: 90-27-7
PubChem CID: 7012
DTXSID: DTXSID90861682
ChEMBL: CHEMBL1616045
ChEBI: CHEBI:86545
UNII: S7S079H2C2
EC Number: 201-982-5
Nikkaji: J35.101F

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 148

실험 및 물리화학적 성질

LogP2.47

Solubility417 mg/mL

Melting Point47.5 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 39 · 39-42 °C (lit.)
끓는 점: 270 · 270-272 °C (lit.)
밀도: 0 · 0,62 g/cm3
굴절률: 1.515 · 1.5150
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.34 · 4.34±0.10(Predicted)
색상: 흰색이 부착된 결정성 분말
수용성: 불용성
BRN: 509876 · 509876
InChI: 1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C(O)=O)c1ccccc1
NIST: Benzeneacetic acid, «alpha»-ethyl-(90-27-7)
EPA: Benzeneacetic acid, .alpha.-ethyl- (90-27-7)

화학적 성질

white to yellowish adhering crystals with aromatic odor.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 70 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19454

Benzeneacetic acid, .alpha.-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: ET5957500
독성: LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61
HS 번호: 29163900
risk_code: 22-20/21/22
hazard_code: Xn
safety_code: 22-36
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, .alpha.-ethyl-: ACTIVE

응용 분야

용도2-Phenylbutyric Acid is a metabolite of Butamirate. It exists in all living organisms, ranging from bacteria to humans. It is used as an antihyperlipidemic drug.

상·하류 제품 정보

상류 원료

하류 제품

α-(p-아미노페닐)부티르산 2-(4-니트로페닐)부티르산 2-Benzylpropionic acid (R)-(-)-2-페닐부틸산 2-Phenylbutyryl chloride (S)-(+)-2-Phenylbutyric acid Butamirate Impurity 1

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Hebei shuoxi biotechnology co. LTD+8613081092107

추가 설명 · 1건

정의ChEBI: 2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.

연결된 노트

불러오는 중…

2-페닐부티르산

기본 정보

개요