4-アミノ-2-メチル-5-ピリミジンメタノール

4-Amino-2-methyl-5-pyrimidinemethanol

HCID 777CAS 73-67-6

基本情報

標準SMILES: Cc1ncc(CO)c(N)n1
InChIKey: VUTBELPREDJDDH-UHFFFAOYSA-N
分子式: C6H9N3O
平均分子量: 139.16 g/mol
単同位体質量: 139.07456191

概要

4-amino-5-hydroxymethyl-2-methylpyrimidine is an aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an aromatic primary alcohol and an aminopyrimidine.

名称と識別子

優先名称: 4-Amino-2-methyl-5-pyrimidinemethanol
IUPAC: (4-amino-2-methylpyrimidin-5-yl)methanol
現地名: 4-アミノ-2-メチル-5-ピリミジンメタノール
英語名: 4-Amino-5-Hydroxymethyl-2-methylpyrimidine
分子式: C6H9N3O
分子量: 139.16

名称と別名

73-67-6Toxopyrimidine4-amino-5-hydroxymethyl-2-methylpyrimidineAtoxopyrimidine4-amino-2-methyl-5-pyrimidinemethanol2-Methyl-4-amino-5-hydroxymethylpyrimidine2-M-4-A-5-HmpG62V17J09J4-amino-2-methyl-5-hydroxymethylpyrimidineCHEBI:16892NSC-28247DTXSID80223275

名称をさらに表示

4-アミノ-2-メチル-5-ピリミジンメタノール4-アミノ-5-ヒドロキシメチル-2-メチルピリミジン(4-アミノ-2-メチル-5-ピリミジニル)メタノール2-メチル-4-アミノ-5-ピリミジンメタノールThiamine Impurity 37Thiamine Toxopyrimidine(4-Amino-2-methyl-5-pyrimidinyl)Thiamine /Vitamin B1 Impurity 202-Methyl-4-amino-5-pyrimidinemethanolThiamine Impurity 15 (Toxopyrimidine)Diazinon Impurity 5 (Hydroxydiazinon)4-Amino-2-methylpyrimidine-5-methanol

HMP CPDRefChem:977954-A-2-MEPDTXCID80145766(4-Amino-2-methyl-5-pyrimidinyl)methanol(4-amino-2-methylpyrimidin-5-yl)methanolPyrazan5-Pyrimidinemethanol, 4-amino-2-methyl-

データベース識別子

CAS: 73-67-6
PubChem CID: 777
DTXSID: DTXSID80223275
ChEMBL: CHEMBL1233354
ChEBI: CHEBI:16892
UNII: G62V17J09J
EC Number: 806-933-7
Nikkaji: J544.797F

物性

構造計算による物性

XLogP: -0.1
極性表面積: 72 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 109

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 193 · 193-198°; mp 198-200°
沸点: 326 · 326.0±27.0 °C(Predicted)
比重(密度): 1.285 · 1.285±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 13.31 · 13.31±0.10(Predicted)
色: ホワイトからオフホワイト
Merck: 14 · 14,9561
主な用途: 医薬品低分子化合物
InChI: InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKey: VUTBELPREDJDDH-UHFFFAOYSA-N
SMILES: C1(C)=NC=C(CO)C(N)=N1
CAS データベース: 73 · 73-67-6

安全と法規制

GHS分類

GHS Classification · 4 件

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: WGK 3
hs_code: 2933.59.9500
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Toxopyrimidine is intermediate in thiamin biosynthetic pathway, a cofactor crucial for several enzymes involved in carbohydrate and amino acid metabolism.

上流・下流製品情報

下流製品

HMP-PP

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

補足説明

定義ChEBI: An aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively.