4-(N,N-디메틸아미노카르보닐)페닐보론산

4-(Dimethylcarbamoyl)phenylboronic Acid

HCID 3503767

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 405520-68-5
표준 SMILES: CN(C)C(=O)c1ccc(B(O)O)cc1
InChIKey: QJYYVSIRDJVQJW-UHFFFAOYSA-N
분자식: C9H12BNO3
평균 분자량: 193.01 g/mol
단동위원소 질량: 193.09102364

이름 및 식별자

우선 이름: 4-(Dimethylcarbamoyl)phenylboronic Acid
IUPAC: [4-(dimethylcarbamoyl)phenyl]boronic acid
현지명: 4-(N,N-디메틸아미노카르보닐)페닐보론산
영어명: 4-(N,N-DIMETHYLAMINOCARBONYL)PHENYLBORONIC ACID
분자식: C9H12BNO3
분자량: 193.01

이름 및 동의어

4-(dimethylcarbamoyl)phenylboronic acidRefChem:516004686-924-0405520-68-54-(N,N-Dimethylaminocarbonyl)phenylboronic acid(4-(Dimethylcarbamoyl)phenyl)boronic acid[4-(dimethylcarbamoyl)phenyl]boronic Acid4-(N,N-Dimethylcarbamoyl)phenylboronic acidMFCD022589434-(N,N-DIMETHYLAMINOCARBONYL)BENZENE BORONIC ACIDBORONIC ACID, [4-[(DIMETHYLAMINO)CARBONYL]PHENYL]-4-(DIMETHYLCARBAMOYL)BENZENEBORONIC ACID

이름 더 보기

4-(N,N-디메틸아미노카르보닐)페닐보론산4-[(DIMETHYLAMINO)CARBONYL]PHENYLBODimethylaminocarbonyl)phenylboronic acid4-(N,N)-DimethylAmide phenylboronic acid,4-(Dimethylcarbamoyl)benzeneboronic acid 97%4-(N,N-Dimethylcarbamoyl)benzeneboronic acid4-(DiMethylcarbaMoyl)benzeneboronic acid, 97%

AKOS015850617N,N-DIMETHYL 4-BORONOBENZAMIDE4-(dimethylcarbamoyl)-phenylboronic acidSY0310704-(DIMETHYLAMINO)-CARBONYL-BENZENEBORONIC ACIDD2816G1, 4-(N,N-Dimethylaminocarbonyl)-phenylboronic acid, 405520-68-5[4-(dimethylcarSCHEMBL134473

데이터베이스 식별자

CAS: 405520-68-5
PubChem CID: 3503767
DTXSID: DTXSID80393109
EC Number: 686-924-0

물성

구조 계산 물성

극성 표면적: 60.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 200

물리화학적 성질

녹는점: 141 · 141-145 °C
끓는 점: 407.4 · 407.4±47.0 °C(Predicted)
밀도: 1.2 · 1.20±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 7.76 · 7.76±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C9H12BNO3/c1-11(2)9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey: QJYYVSIRDJVQJW-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(N(C)C)=O)C=C1)(O)O

화학적 성질

White Crysstalline

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 46 reports by companies from 6 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: 1
HS 번호: 2931900090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant/Keep Cold
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant for preparation of:• ;Selective glucocorticoid receptor agonists1• ;(thienopyridine)carboxamides as checkpoint 1 kinase (CHK1) inhibitors2• ;[(pyrrolo[2,3-b]pyridinyl)methylene]hydroxybenzofuranones as ATP-competitive inhibitors of the mammalian target of rapamycin3• ;Pyrrolopyridines as inhibitors of insulin-like growth factor-1 receptor tyrosine kinase4Reactant for:• ;Copper-mediated N-arylation of quinazolinediones5

일반 설명May contain varying amounts of anhydride