1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one

HCID 72208233

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1427587-32-3
표준 SMILES: CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIKey: KBKLZANEYMGZGD-UHFFFAOYSA-N
분자식: C16H22BNO3
평균 분자량: 287.2 g/mol

이름 및 식별자

우선 이름: 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one
IUPAC: 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one
영어명: CAS:1427587-32-3
분자식: C16H22BNO3
분자량: 287.16

이름 및 동의어

1427587-32-31-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one1-METHYL-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDROQUINOLIN-2-ONEMFCD231061221-Methyl-1,2,3,4-tetrahydroquinolin-2-one-6-boronic acid pinacol ester(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)boronic acid pinacol ester1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinolin-2-one1-Methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-boronic Acid Pinacol Ester2(1H)-Quinolinone, 3,4-dihydro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-SCHEMBL14779871SCHEMBL29429774KBKLZANEYMGZGD-UHFFFAOYSA-N

이름 더 보기

CAS:1427587-32-3

AKOS027250872PB38956SB20902NCGC00662750-01AS-33322SY117514DB-193532CS-0054857

데이터베이스 식별자

CAS: 1427587-32-3
PubChem CID: 72208233
EC Number: 139-191-1

물성

구조 계산 물성

극성 표면적: 38.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 21
형식 전하: 0
복잡도: 421

물리화학적 성질

끓는 점: 487.3 · 487.3±45.0 °C(Predicted)
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 0.65 · 0.65±0.20(Predicted)
InChI: InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-8-13-11(10-12)6-9-14(19)18(13)5/h7-8,10H,6,9H2,1-5H3
InChIKey: KBKLZANEYMGZGD-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=C(B3OC(C)(C)C(C)(C)O3)C=C2)CCC1=O

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.