[4-(Morpholine-4-carbonyl)phenyl]boronic acid

HCID 2773546

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 389621-84-5
표준 SMILES: O=C(c1ccc(B(O)O)cc1)N1CCOCC1
InChIKey: KMNLIQJXZPBCDU-UHFFFAOYSA-N
분자식: C11H14BNO4
평균 분자량: 235.05 g/mol
단동위원소 질량: 235.1015881

이름 및 식별자

우선 이름: [4-(Morpholine-4-carbonyl)phenyl]boronic acid
IUPAC: [4-(morpholine-4-carbonyl)phenyl]boronic acid
영어명: 4-(Morpholine-4-carbonyl)phenylboronic acid
분자식: C11H14BNO4
분자량: 235.04

이름 및 동의어

389621-84-5(4-(Morpholine-4-carbonyl)phenyl)boronic acid[4-(morpholine-4-carbonyl)phenyl]boronic AcidDTXSID50378544RefChem:208516DTXCID503295714-(Morpholine-4-carbonyl)phenylboronic acid4-(Morpholinocarbonyl)phenyl boronic acidMFCD034119524-(Morpholinocarbonyl)benzeneboronic AcidBORONIC ACID, [4-(4-MORPHOLINYLCARBONYL)PHENYL]-4-(Morpholine-4-carbonyl)phebylboronic acid

이름 더 보기

4-(4-Boronobenzoyl)morpholineN-MORPHOLINYL 4-BORONOBENZAMIDE(4-boronophenyl)(morpholin-4-yl)methanone4-(Morpholine-4-carbonyl)phenylboronicaci4-(4-MORPHOLINYLCARBONYL)PHENYLBORONIC ACID4-(MORPHOLINE-4-CARBONYL)BENZENEBORONIC ACID

SCHEMBL1090914-[(MORPHOLIN-4-YL)CARBONYL]BENZENEBORONIC ACIDKMNLIQJXZPBCDU-UHFFFAOYSA-NAB1076SBB098352AKOS015855865AB14322AS-2463

데이터베이스 식별자

CAS: 389621-84-5
PubChem CID: 2773546
DTXSID: DTXSID50378544
EC Number: 688-281-1

물성

구조 계산 물성

극성 표면적: 70 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 260

물리화학적 성질

녹는점: 126 · 126-132°C
끓는 점: 481.6 · 481.6±55.0 °C(Predicted)
밀도: 1.3 · 1.30±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 8.29 · 8.29±0.16(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: 1S/C11H14BNO4/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2
InChIKey: KMNLIQJXZPBCDU-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(cc1)C(=O)N2CCOCC2

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

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

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2934999090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-(Morpholinocarbonyl)benzeneboronic Acid, is a building block used for the synthesis of various pharmaceutical and biologically active compounds. It is used for the synthesis of a series of arylphthalazine derivatives as potent, and orally bioavailable inhibitors of VEGFR-2.