기본 정보
- 표준 SMILES
COc1ccc(O)c(C(=O)O)c1- InChIKey
IZZIWIAOVZOBLF-UHFFFAOYSA-N- 분자식
- C8H8O4
- 평균 분자량
- 168.15 g/mol
- 단동위원소 질량
- 168.04225874
개요
5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
이름 및 식별자
- 우선 이름
- 5-Methoxysalicylic Acid
- IUPAC
- 2-hydroxy-5-methoxybenzoic acid
- 현지명
- 5-메톡시살릴리산
- 영어명
- 5-Methoxysalicylic acid
- 분자식
- C8H8O4
- 분자량
- 168.15
이름 및 동의어
5-Methoxysalicylic acid2-Hydroxy-5-methoxybenzoic acid2612-02-4Benzoic acid, 2-hydroxy-5-methoxy-5-Methoxy-2-hydroxybenzoic acidNSC-25794EQ4PA4ASHDTXSID0062551CHEBI:89830RefChem:103076Bee Venom Wart Remover CreamDTXCID5037448
이름 더 보기
2-히드록시-5-메톡시벤조산5-메톡시살릴리산RARECHEM AL BO 0993LABOTEST-BB LT008479796-HYDROXY-3-ANISIC ACID2-hydroxy-m-anisic acid5-MethoxysalicylicAcid>
220-037-86-hydroxy-m-anisic acidMFCD00002459Acid5-methoxysalicylic5-MeOSA5-o-METHYL GENTISIC ACIDm-Anisic acid, 6-hydroxy-2-hydroxy-5-methoxy-benzoic acid
데이터베이스 식별자
- CAS
2612-02-4- PubChem CID
- 75787
- DTXSID
DTXSID0062551- ChEMBL
CHEMBL452949- ChEBI
CHEBI:89830- UNII
- 4EQ4PA4ASH
- EC Number
- 220-037-8
- Nikkaji
- J26.970K
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 168
실험 및 물리화학적 성질
Solubility9 mg/mL
Melting Point142 - 146 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 141 · 141-143 °C(lit.)
- 끓는 점
- 217.07 °C · 217.07°C (rough estimate)
- 밀도
- 1.1816 · 1.1816 (rough estimate)
- 굴절률
- 1.4611 · 1.4611 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 미세 결정성 분말
- 산도 계수 (pKa)
- 3.01 · 3.01±0.10(Predicted)
- 색상
- 베이지색
- 수용성
- 1.7 g/L · 1.7g/L(10℃)
- BRN
- 2209647 · 2209647
- InChI
- 1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
- InChIKey
- IZZIWIAOVZOBLF-UHFFFAOYSA-N
- SMILES
- COc1ccc(O)c(c1)C(O)=O
- LogP
- 2.1 · 2.100 (est)
- EPA
- 2 · Benzoic acid, 2-hydroxy-5-methoxy- (2612-02-4)
화학적 성질
beige fine crystalline powder
안전 및 규제
GHS 분류
GHS Classification
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationBenzoic acid, 2-hydroxy-5-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29189900
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- 기존화학 물질
- KE-20619
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsErythrocyte
Cellular LocationsCytoplasm
용도 및 제조
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 2-hydroxy-5-methoxy-: INACTIVE
응용 분야
개요5-Methoxysalicylic acid is a chemical compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.A mixture of 5-methoxysalicylic acid and spermine can be used as a matrix for oligonucleotides analysis in MALDI mass spectrometry.It is an isomer of vanillic acid.2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
용도5-Methoxysalicylic acid was used to evaluate MALDI matrix/solvent combinations for intact spore mass spectrometry of Fusarium species.
일반 설명2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI:5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
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