4-Amino-2-methyl-5-pyrimidinemethanol

HCID 777CAS 73-67-6

기본 정보

표준 SMILES: Cc1ncc(CO)c(N)n1
InChIKey: VUTBELPREDJDDH-UHFFFAOYSA-N
분자식: C6H9N3O
평균 분자량: 139.16 g/mol
단동위원소 질량: 139.07456191

개요

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.

이름 및 식별자

우선 이름: 4-Amino-2-methyl-5-pyrimidinemethanol
IUPAC: (4-amino-2-methylpyrimidin-5-yl)methanol
영어명: 4-Amino-5-Hydroxymethyl-2-methylpyrimidine
분자식: C6H9N3O
분자량: 139.16

이름 및 동의어

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

이름 더 보기

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-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 72 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 109

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 193 · 193-198°; mp 198-200°
끓는 점: 326 · 326.0±27.0 °C(Predicted)
밀도: 1.285 · 1.285±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.31 · 13.31±0.10(Predicted)
색상: 흰색에서 황백색까지
Merck: 14 · 14,9561
주요 응용: 소분자 약용
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2933.59.9500
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

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

상·하류 제품 정보

하류 제품

HMP-PP

공급사50 곳

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]

추가 설명

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