2,4-디메톡시프리미딘-5-보론산

(2,4-Dimethoxypyrimidin-5-yl)boronic acid

HCID 2736209CAS 89641-18-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ncc(B(O)O)c(OC)n1
InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N
분자식: C6H9BN2O4
평균 분자량: 183.96 g/mol
단동위원소 질량: 184.06553717

이름 및 식별자

우선 이름: (2,4-Dimethoxypyrimidin-5-yl)boronic acid
IUPAC: (2,4-dimethoxypyrimidin-5-yl)boronic acid
현지명: 2,4-디메톡시프리미딘-5-보론산
영어명: 2,4-Dimethoxyprimidine-5-boronic acid
분자식: C6H9BN2O4
분자량: 183.96

이름 및 동의어

89641-18-9(2,4-dimethoxypyrimidin-5-yl)boronic acidDTXSID301008905RefChem:394602DTXCID601435735672-292-32,4-Dimethoxypyrimidine-5-boronic acid2,4-Dimethoxyprimidine-5-boronic acid89641-68-9MFCD013189852,4-dimethoxypyrimidin-5-ylboronic acid2,4-dimethoxy-5-pyrimidineboronic acid

이름 더 보기

2,4-디메톡시프리미딘-5-보론산AKOS BRN-0112RARECHEM AH PB 01012,4-Dimethoxypyrimidine-5-Boro5-Borono-2,3-dimethoxypyrimidine2,4-Dimethoxy-pyrimidine-5-boric acid2,4-DIMETHOXYPRYIMIDINE-5-BORONIC ACID2,4-Dimethoxy-5-Pyrimidine boronic acid(2,6-Dimethoxypyrimidin-5-yl)boronic acid

C6H9BN2O42,4-dimethoxy-5-pyrimidylboronic acid2,4-dimethoxypyrimidine 5-boronic acidAC-26739AS-14904SY0223052,4-dimethoxypyrimidin-5-yl-boronic acid2,4-Dimethoxypyrimidine-5-boronic acid

데이터베이스 식별자

CAS: 89641-18-9
PubChem CID: 2736209
DTXSID: DTXSID301008905
EC Number: 672-292-3
Nikkaji: J3.010.393I

물성

구조 계산 물성

극성 표면적: 84.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 113 · 113-117 °C
끓는 점: 420.6 · 420.6±55.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 5.62 · 5.62±0.58(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3
InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N
SMILES: B(C1=CN=C(OC)N=C1OC)(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.