Pyridoxamine

Pyridoxylamine · Pyridorin · PyridoxaMine-d4 · pyridoxamine USP/EP/BP · Pyridoxylamine, 10 mM in DMSO · 4-(aminomethyl)-2-methyl-5-methylol-pyridin-3-ol · 4-Aminomethyl-5-hydroxy-6-methyl-3-pyridinemethanol · inhibit,Inhibitor,Pyridoxylamine,Endogenous Metabolite

https://huagongshe.com/ko/chemical/1052

식별자 및 물리적 특성

CAS No.	85-87-0
분자식	C8H12N2O2
평균 분자량	168.19 g/mol
단동위원소 질량	168.08987763 g/mol
SMILES	Cc1ncc(CO)c(CN)c1O
InChIKey	NHZMQXZHNVQTQA-UHFFFAOYSA-N
PubChem CID	1052
ChEMBL	CHEMBL593019
ChEBI	CHEBI:16410
EC No.	201-640-5
DTXSID	DTXSID6046929

화학 및 물리적 성질

XLogP	-1
극성 표면적	79.4
수소 결합 공여자 수	3
수소 결합 수용자 수	4
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	143
용해도	815 mg/mLDMSO(약간 용해됨), 메탄올(약간 용해됨)
Physical Description	Solid
Ionization Efficiency	Positive2.962.7Agilent XCTElectrospray ionizationformic acid (5.3nM)
Dissociation Constants	10.34
Kovats Retention Index	2000
Collision Cross Section	140.12 Å² [M-H]- [CCS Type: DTMethod: stepped-field]135.79 Å² [M+H]+ [CCS Type: DT148.49 Å² [M+Na]+ [CCS Type: DT144.1 Å² [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]133.9 Å² [M-H]- [CCS Type: DT133.7 Å² [M+H]+ [CCS Type: DT134 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]130 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine]134.4 Å² [M+H]+145.7 Å² [M+Na]+136.4 Å² [M-H]-
녹는점	193-193.5 °C
끓는 점	460.1±40.0 °C(Predicted)
밀도	1.282±0.06 g/cm3(Predicted)
저장 조건	Hygroscopic, Refrigerator, under inert atmosphere
물리적 상태	고체
pKa(산도 계수)	9.98±0.10(Predicted)
색상	옅은 노랑
안정성	흡습성

안전 및 규제

규제 정보	Chemical: 3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-
기타 안전 정보	Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia