4-Pyridoxic Acid
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
1435934-03-4- 표준 SMILES
Cc1ncc(CO)c(C(=O)O)c1O- InChIKey
HXACOUQIXZGNBF-UHFFFAOYSA-N- 분자식
- C8H9NO4
- 평균 분자량
- 183.16 g/mol
개요
4-pyridoxic acid is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a mouse metabolite and a human urinary metabolite. It is a member of methylpyridines, a vitamin B6, a monohydroxypyridine and a hydroxymethylpyridine. It is functionally related to an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.
이름 및 식별자
- 우선 이름
- 4-Pyridoxic Acid
- IUPAC
- 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
- 영어명
- 4-Pyridoxic Acid-D3
- 분자식
- C8H9NO4
- 분자량
- 183.16
이름 및 동의어
4-Pyridoxic acid82-82-6Pyridoxic acid4-Pyridoxinic acid4-Pyridoxylic acid4-Pyridoxinecarboxylic acid4-Pyridoxinsaeure2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-CHEBI:17405
이름 더 보기
D3-4-Pyridoxic Acid4-Pyridoxic Acid-D32H3]-4-Pyridoxic AcidHXACOUQIXZGNBF-FIBGUPNXSA-N4-Pyridoxic Acid-[D3] (Standard)3-hydroxy-5-(hydroxymethyl)-2-(2H?)methylpyridine-4-carboxylic acid*Pethidine Hydrochloride Impurity 7 (Pethidine Hydrochloride EP Impurity G)(Properidine)
DTXSID20861650NSC-418145K18793O8D4 Pyridoxic Acid4 Pyridoxinic Acid4 Pyridoxylic AcidPyridoxinecarboxylic AcidRefChem:389249
데이터베이스 식별자
- CAS
1435934-03-4- ChEBI
CHEBI:17405- UNII
- 5K18793O8D
- EC Number
- 201-440-8
- Nikkaji
- J41.097G
물성
구조 계산 물성보충 중
- XLogP
- 0.1
- 극성 표면적
- 90.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 197
실험 및 물리화학적 성질
Melting Point247 - 248 °C
Physical DescriptionSolid
Collision Cross Section
137.27 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
135.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
130 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
130.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
150.6 Ų [M+Na]+
물리화학적 성질
- 녹는점
- 201 °C · >201°C (dec.)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- 수성 베이스(약간 용해됨), DMSO(약간 용해됨, 가열, 초음파 처리)
- 물리적 상태
- 고체
- 색상
- 옅은 베이지부터 레드까지
- 안정성
- 흡습성
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (97.4%): 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 (97.4%)
화학 및 산업
약리 정보
Tissue LocationsBladder
Cellular LocationsCytoplasm
Metabolite PathwaysHypophosphatasia
응용 분야
용도4-Pyridoxic Acid-d3 is an isotope labelled analog of 4-Pyridoxic Acid (P991875); a catabolite of vitamin B6 (P991735). Also a water-soluble B-group vitamin that can be used as a urinary diagnostic biomarker for determining the nutritional status of these vitamins.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…