기본 정보
- CAS
2726926-28-7- 표준 SMILES
Cc1ncc(COCc2c(CO)cnc(C)c2O)c(CO)c1O- InChIKey
VKAYSDZEDSIVTD-UHFFFAOYSA-N- 분자식
- C16H20N2O5
- 평균 분자량
- 320.34 g/mol
- 단동위원소 질량
- 320.13722174
이름 및 식별자
- 우선 이름
- Vitamin B6 Impurity 83
- IUPAC
- 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
- 영어명
- 3-Pyridinemethanol, 5-hydroxy-4-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]methyl]-6-methyl-
- 분자식
- C16H20N2O5
- 분자량
- 320.34
이름 및 동의어
Vitamin B6 Impurity 832726926-28-74-(((5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)methoxy)methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol2B5VG54KAW5-Hydroxy-4-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]methyl]-6-methyl-3-pyridinemethanol3-Pyridinemethanol, 5-hydroxy-4-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]methyl]-6-methyl-Vitamin B6 Impurity 11Vitamin B6 Impurity 31Pyridoxine Impurity 37 DiHClPyridoxine Impurity 20 MonomerVitamin B6 Impurity 31(Dihydrochloride)9-ethoxy-8-methyl-3-propyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine
이름 더 보기
4-(((5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)methoxy)methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloridePyridoxine Impurity 10/4-(((5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)methoxy)methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride
데이터베이스 식별자
- CAS
2726926-28-7- PubChem CID
- 169446010
- UNII
- 2B5VG54KAW
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 359
물리화학적 성질
- 끓는 점
- 679.9 · 679.9±50.0 °C(Predicted)
- 밀도
- 1.376 · 1.376±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 5 · 5.00±0.45(Predicted)
- InChI
- InChI=1S/C16H20N2O5/c1-9-15(21)13(6-20)12(4-18-9)7-23-8-14-11(5-19)3-17-10(2)16(14)22/h3-4,19-22H,5-8H2,1-2H3
- InChIKey
- VKAYSDZEDSIVTD-UHFFFAOYSA-N
- SMILES
- C1=NC(C)=C(O)C(COCC2=C(CO)C(O)=C(C)N=C2)=C1CO
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