1,3-벤조디옥솔-5-글리콜산

3',4'-Methylenedioxymandelic acid

HCID 119618

기본 정보

CAS: 27738-46-1
표준 SMILES: O=C(O)C(O)c1ccc2c(c1)OCO2
InChIKey: CLUJFRCEPFNVHW-UHFFFAOYSA-N
분자식: C9H8O5
평균 분자량: 196.16 g/mol
단동위원소 질량: 196.03717336

개요

3,4-methylenedioxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group. It has a role as a metabolite. It is a member of benzodioxoles and a 2-hydroxy monocarboxylic acid. It is functionally related to a mandelic acid.

이름 및 식별자

우선 이름: 3',4'-Methylenedioxymandelic acid
IUPAC: 2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
현지명: 1,3-벤조디옥솔-5-글리콜산
영어명: 1,3-Benzodioxole-5-glycolic acid
분자식: C9H8O5
분자량: 196.16

이름 및 동의어

27738-46-1alpha-Hydroxy-1,3-benzodioxole-5-acetic acidRefChem:4845363',4'-Methylenedioxymandelic acid248-628-63,4-Methylenedioxymandelic acid3,4-(Methylenedioxy)mandelic acid1,3-Benzodioxole-5-glycolic acid2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid2-(Benzo[d][1,3]dioxol-5-yl)-2-hydroxyacetic acidMFCD000435852-(1,3-benzodioxol-5-yl)-2-hydroxy-acetic acid

이름 더 보기

1,3-벤조디옥솔-5-글리콜산Tadalafil Impurity 37Benzo[1,3]dioxol-5-yl-hydroxy-acetic acidTIMTEC-BB SBB008591Tadalafil and mandelic acid3,4-methylenedioxymandelicaci3,4-(METHYLENEDIOXY)MANDELIC ACID 98+%α-hydroxy-1,3-benzodioxole-5-acetic acid(1,3-Benzodioxol-5-yl)hydroxyacetic acid

4ZYA58BQJ81,3-Benzodioxole-5-acetic acid, .alpha.-hydroxy-2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid1,3-Benzodioxol-5-yl(hydroxy)acetic acid1,3-Benzodioxole-5-acetic acid, alpha-hydroxy-2-(2H-benzo[d]1,3-dioxolen-5-yl)-2-hydroxyacetic acid1,3-Benzodioxole-5-glycollic acidEINECS 248-628-6

데이터베이스 식별자

CAS: 27738-46-1
PubChem CID: 119618
DTXSID: DTXSID60950431
ChEBI: CHEBI:65054
UNII: 4ZYA58BQJ8
EC Number: 248-628-6
Nikkaji: J141.112H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 76 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 158 · 158-162 °C
끓는 점: 403.5 · 403.5±45.0 °C(Predicted)
밀도: 1.553 · 1.553±0.06 g/cm3(Predicted)
저장 조건: Hygroscopic, Refrigerator, Under inert atmosphere
용해도: 수성 염기(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파 처리)
물리적 상태: 고체
산도 계수 (pKa): 3.39 · 3.39±0.11(Predicted)
색상: 흰색에서 밝은 갈색까지
BRN: 209546 · 209546
안정성: 흡습성
InChI: 1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
InChIKey: CLUJFRCEPFNVHW-UHFFFAOYSA-N
SMILES: OC(C(O)=O)c1ccc2OCOc2c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 39 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 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,4-(Methylenedioxy)mandelic acid was used as starting reagent in the synthesis of (-)cephalotaxine, (+)harringtonine and (-)drupacine.

공급사81 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

常州帝通化工有限公司+86-0519-88298848 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

济南药德生物科技有限公司17805033575; 17805033575 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

추가 설명

정의ChEBI: A 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group.