피리독살

피리독살 · 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde · pyridoxal · PYRIDOXALE · PYRIDOXALDEHYDE · Pyridoxal Labeled d3 · Metazachlor Impurity 8(Triflumizole) · 3-hydroxy-2-methyl-5-methylol-isonicotinaldehyde

https://huagongshe.com/ko/chemical/1050

식별자 및 물리적 특성

CAS No.	66-72-8
분자식	C8H9NO3
평균 분자량	167.16 g/mol
단동위원소 질량	167.05824315 g/mol
SMILES	Cc1ncc(CO)c(C=O)c1O
InChIKey	RADKZDMFGJYCBB-UHFFFAOYSA-N
PubChem CID	1050
ChEMBL	CHEMBL102970
ChEBI	CHEBI:17310
EC No.	200-630-8
DTXSID	DTXSID4046020
현지명	피리독살

화학 및 물리적 성질

XLogP	0
극성 표면적	70.4
수소 결합 공여자 수	2
수소 결합 수용자 수	4
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	162
물질 분류	Biological Agents -> Vitamins and Derivatives
의약품	Pharmaceuticals -> Listed in ZINC15
LogP(분배 계수)	-0.82
용해도	500.0 mg/mL
녹는점	165 °C
증기압	0.00000162 [mmHg]
Physical Description	Solid
Ionization Efficiency	Positive2.422.7Agilent XCTElectrospray ionizationformic acid (5.3nM)
Collision Cross Section	131.4 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]135.42 Å² [M+H]+ [CCS Type: DTMethod: stepped-field]130.5 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]131.3 Å² [M+H]+
끓는 점	412.8±40.0 °C(Predicted)
밀도	1.360±0.06 g/cm3(Predicted)
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태	Solid
pKa(산도 계수)	pKa 4.20 (H2O t = 25 I = 0.1)(Approximate)
색상	White to off-white
EPA	4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (66-72-8)

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 요약	Causes rigidity and convulsions in oral and intraperitoneal lethal-dose studies of mice[RTECS] See Pyridoxine hydrochloride.
Hazard Classes and Categories	Acute Tox. 4 (100%)
기존화학 물질	KE-20560