3,4-디히드록시만델산

(+-)-3,4-Dihydroxymandelic acid

HCID 85782CAS 14883-87-5
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기본 정보

표준 SMILES
O=C(O)C(O)c1ccc(O)c(O)c1
InChIKey
RGHMISIYKIHAJW-UHFFFAOYSA-N
분자식
C8H8O5
평균 분자량
184.15 g/mol
단동위원소 질량
184.03717336

개요

3,4-dihydroxymandelic acid is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a mouse metabolite and a human metabolite. It is a member of catechols and a 2-hydroxy monocarboxylic acid. It is functionally related to a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.

이름 및 식별자

우선 이름
(+-)-3,4-Dihydroxymandelic acid
IUPAC
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
현지명
3,4-디히드록시만델산
영어명
3,4-Dihydroxymandelic acid
분자식
C8H8O5
분자량
184.15

이름 및 동의어

3,4-Dihydroxymandelic acid775-01-92-(3,4-dihydroxyphenyl)-2-hydroxyacetic acidDOMAMandelic acid, 3,4-dihydroxy-WDP6VCX5T6DTXSID30862411CHEBI:27637DHMARefChem:905495DTXCID50811183(+-)-3,4-Dihydroxymandelic acid
이름 더 보기
3,4-디히드록시만델산C07470Isoproternol ImpurityAdrenaline Impurity 128Isoprenaline Impurity 35DL-3,4-Dihydroxymandelic Acid >α,3,4-Trihydroxybenzeneacetic acidBenzeneacetic acid, α,3,4-trihydroxy-
212-269-3dl-3,4-Dihydroxymandelic acid14883-87-5Dihydroxymandelic acidrac 3,4-Dihydroxymandelic Acid3,4-Dihydroxymandelate3,4-dihydroxyphenylglycolic acid(+/-)-3,4-Dihydroxymandelic acid

데이터베이스 식별자

CAS
14883-87-5、775-01-9
PubChem CID
85782
DTXSID
DTXSID30862411
ChEBI
CHEBI:27637
UNII
WDP6VCX5T6
EC Number
212-269-3、238-956-8
Nikkaji
J128.158E

물성

구조 계산 물성

XLogP
-0.6
극성 표면적
98 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
5
회전 가능 결합 수
2
무거운 원자 수
13

실험 및 물리화학적 성질

Physical DescriptionSolid
Collision Cross Section · 3건

137.4 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

132 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

137.7 Ų [M-H]-

물리화학적 성질

녹는점
136 · 136-137 °C (dec.)
끓는 점
487.5 · 487.5±40.0 °C(Predicted)
밀도
1.644 · 1.644±0.06 g/cm3(Predicted)
저장 조건
-20 °C · -20°C Freezer, Under Inert Atmosphere
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체

화학적 성질

Off-White to Pale Brown Solid

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 40 reports by companies from 3 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

HS 번호
2918.29.7500
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36

화학 및 산업

약리 정보

Tissue LocationsNeuron
Cellular LocationsCytoplasm
Metabolite PathwaysAlkaptonuria

응용 분야

용도A protein kinase C inhibitor.

공급사25 곳

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]

추가 설명

정의ChEBI: A catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa.

관련 반응

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