5-Bromo-2-methylpyrimidine-4-carboxylic acid

HCID 256210

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 100707-39-9
표준 SMILES: Cc1ncc(Br)c(C(=O)O)n1
InChIKey: MDERWSRHRJUWNS-UHFFFAOYSA-N
분자식: C6H5BrN2O2
평균 분자량: 217.02 g/mol
단동위원소 질량: 215.9534395

이름 및 식별자

우선 이름: 5-Bromo-2-methylpyrimidine-4-carboxylic acid
IUPAC: 5-bromo-2-methylpyrimidine-4-carboxylic acid
영어명: 5-Bromo-2-methyl-4-pyrimidinecarboxylic acid
분자식: C6H5BrN2O2
분자량: 217.02

이름 및 동의어

100707-39-95-Bromo-2-methylpyrimidine-4-carboxylic acidDTXSID80292446RefChem:301721DTXCID70243588838-636-32-Methyl-5-bromopyrimidine-4-carboxylic acid5-Bromo-2-methyl-4-pyrimidinecarboxylic acidMFCD004666785-bromo-2-methyl-pyrimidine-4-carboxylic acid4-Pyrimidinecarboxylic acid, 5-bromo-2-methyl-NSC82651

이름 더 보기

2-Methyl-5-bromopyrimidine-4-carboxylicaci5-Bromo-2-methylpyrimidin-4-carboxylic acid5-Bromo-2-methyl-4-pyrimidinecarboxylic acid ISO 9001：2015 REACH

2-Methyl-5-bromopyrimidine-4-carboxylicacidSCHEMBL630361MDERWSRHRJUWNS-UHFFFAOYSA-NNSC-82651SBB069047AKOS002304175CS-W021722PB33896

데이터베이스 식별자

CAS: 100707-39-9
PubChem CID: 256210
DTXSID: DTXSID80292446
EC Number: 838-636-3

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 63.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 165

물리화학적 성질

녹는점: 172 · 172-173 °C (decomp)(Solv: methanol (67-56-1))
끓는 점: 335.2 · 335.2±27.0 °C(Predicted)
밀도: 1.795 · 1.795±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1.53 · 1.53±0.10(Predicted)
InChI: InChI=1S/C6H5BrN2O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,1H3,(H,10,11)
InChIKey: MDERWSRHRJUWNS-UHFFFAOYSA-N
SMILES: C1(C)=NC=C(Br)C(C(O)=O)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.