기본 정보
- 표준 SMILES
O=C(O)c1ncccc1O- InChIKey
BRARRAHGNDUELT-UHFFFAOYSA-N- 분자식
- C6H5NO3
- 평균 분자량
- 139.11 g/mol
- 단동위원소 질량
- 139.02694302
개요
3-hydroxypicolinic acid is a monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has a role as a MALDI matrix material. It is a monocarboxylic acid and a monohydroxypyridine.
이름 및 식별자
- 우선 이름
- 3-Hydroxypicolinic Acid
- IUPAC
- 3-hydroxypyridine-2-carboxylic acid
- 영어명
- 3-Hydroxypicolinic acid
- 분자식
- C6H5NO3
- 분자량
- 139.11
이름 및 동의어
3-HYDROXYPICOLINIC ACID874-24-83-Hydroxypyridine-2-carboxylic acid3-Hydroxy-2-pyridinecarboxylic acidCHEBI:64342XV7XP64JR5DTXSID80236320RefChem:502587DTXCID80158811212-859-02-Pyridinecarboxylic acid, 3-hydroxy-MFCD00006294
이름 더 보기
3-HPARARECHEM AL BO 0972TIMTEC-BB SBB0067273-hydroxypicolinicaci2-Carboxy-3-hydroxypyridine3-Hydroxy-2-carboxypyridine3-Hydroxypicolinic acid,98%3-Hydroxypyridine-2-carboxyL3-Hydroxypicolinic acid, 3-HPA
Pyridinecarboxylic acid, hydroxy-3-Hydroxypicolinate116357-04-1UNII-XV7XP64JR53-Hydroxy-2-pyridinecarboxylateCHEMBL12343263-Hydroxypyridinium-2-carboxylate3-hydroxy-2-pyridine carboxylic acid
데이터베이스 식별자
- CAS
874-24-8- PubChem CID
- 13401
- DTXSID
DTXSID80236320- ChEMBL
CHEMBL1234326- ChEBI
CHEBI:64342- UNII
- XV7XP64JR5
- EC Number
- 212-859-0
- Nikkaji
- J195.156D
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 70.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 137
실험 및 물리화학적 성질
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP-1.27
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 213 · 213-218 °C (lit.)
- 끓는 점
- 255.04 °C · 255.04°C (rough estimate)
- 밀도
- 1.4429 · 1.4429 (rough estimate)
- 굴절률
- 1.5423 · 1.5423 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 아세토니트릴(약간), DMSO(약간)에 용해됨
- 물리적 상태
- 고운 가루
- 산도 계수 (pKa)
- 1.14 · 1.14±0.50(Predicted)
- 색상
- 흰색에서 거의 흰색
- 수용성
- 물에 용해됩니다(10ml에 0.25g).
- BRN
- 118954 · 118954
- InChI
- InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)
- InChIKey
- BRARRAHGNDUELT-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=NC=CC=C1O
- NIST
- 3 · 3-Hydroxypicolinic acid(874-24-8)
화학적 성질
Light yellow Needles
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 63 reports by companies from 8 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
- HS 번호
- 29333990
- risk_code
- 36/37/38-20/22
- hazard_code
- Xi,Xn
- safety_code
- 26-28-36/37/39-36
- 위험 등급
- IRRITANT
- F 고인화성물질
- 10
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
UsesSynthetic Polymer MALDI Matrix Compounds
응용 분야
용도3-Hydroxypicolinic acid (3-HPA) is a matrix material used in matrix-assisted laser desorption/ionization (MALDI) based mass spectroscopy (MS) for the analysis of large biomolecules and quantification of oligonucleotides.
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상류 원료
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추가 설명
정의ChEBI: A monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides.
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