3-Methylhippuric Acid

HCID 99223

기본 정보

CAS: 27115-49-7
표준 SMILES: Cc1cccc(C(=O)NCC(=O)O)c1
InChIKey: YKAKNMHEIJUKEX-UHFFFAOYSA-N
분자식: C10H11NO3
평균 분자량: 193.2 g/mol
단동위원소 질량: 193.07389321

개요

M-methylhippuric acid is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It is functionally related to a N-benzoylglycine.

이름 및 식별자

우선 이름: 3-Methylhippuric Acid
IUPAC: 2-[(3-methylbenzoyl)amino]acetic acid
영어명: 3-Methylhippuric acid
분자식: C10H11NO3
분자량: 193.2

이름 및 동의어

3-Methylhippuric acid27115-49-7m-Methylhippuric acidN-(3-Methylbenzoyl)glycineN-(m-Toluoyl)glycinem-Toluric acidGlycine, N-(3-methylbenzoyl)-3-MethylbenzoylglycineHippuric acid, m-methyl-meta-Methylhippuric acidW60W59C1G5NSC-201735

이름 더 보기

m-methylhippuricaciMETA-METHYL-HIPPURICACIDN-(m-Toluoyl)glycine >3-Methylhippuric acid 98%3-METHYLHIPPURIC ACID 98+%

CHEBI:68500DTXSID90181579RefChem:5042363-MHADTXCID801040703-methyl hippuric acid2-(3-Methylbenzamido)acetic acid2-[(3-methylbenzoyl)amino]acetic acid

데이터베이스 식별자

CAS: 27115-49-7
PubChem CID: 99223
DTXSID: DTXSID90181579
ChEMBL: CHEMBL456202
ChEBI: CHEBI:68500
UNII: W60W59C1G5
EC Number: 690-389-9
Nikkaji: J47.328F

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 227

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점: 138 · 138-140 °C (lit.)
끓는 점: 329.41 °C · 329.41°C (rough estimate)
밀도: 1.2307 · 1.2307 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.71 · 3.71±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: 1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
InChIKey: YKAKNMHEIJUKEX-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)C(=O)NCC(O)=O

화학적 성질

WHITE CRYSTALLINE POWDER

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

안전 데이터

wgk: 3
HS 번호: 29225000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Methylhippuric acid was employed as biological marker in studies on occupational exposure to xylene (solvent).

일반 설명3-Methylhippuric acid is also referred as m-methyl-hippuric acid. It is major product of xylene biotransformation in urine.

상·하류 제품 정보

상류 원료

공급사78 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]

湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

추가 설명

정의ChEBI: An N-acylglycine that is the 3-methyl derivative of hippuric acid.

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 27115-49-7
표준 SMILES: Cc1cccc(C(=O)NCC(=O)O)c1
InChIKey: YKAKNMHEIJUKEX-UHFFFAOYSA-N
분자식: C10H11NO3
평균 분자량: 193.2 g/mol
단동위원소 질량: 193.07389321

개요

M-methylhippuric acid is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It is functionally related to a N-benzoylglycine.