4-(モルホリノカルボニル)フェニルボロン酸

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

HCID 2773546

ノート反応

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基本情報

CAS: 389621-84-5
標準SMILES: O=C(c1ccc(B(O)O)cc1)N1CCOCC1
InChIKey: KMNLIQJXZPBCDU-UHFFFAOYSA-N
分子式: C11H14BNO4
平均分子量: 235.05 g/mol
単同位体質量: 235.1015881

名称と識別子

優先名称: [4-(Morpholine-4-carbonyl)phenyl]boronic acid
IUPAC: [4-(morpholine-4-carbonyl)phenyl]boronic acid
現地名: 4-(モルホリノカルボニル)フェニルボロン酸
英語名: 4-(Morpholine-4-carbonyl)phenylboronic acid
分子式: C11H14BNO4
分子量: 235.04

名称と別名

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

名称をさらに表示

4-(モルホリノカルボニル)フェニルボロン酸4‐(モルホリノカルボニル)フェニルボロン酸4-(モルホリン-4-カルボニル)フェニルボロン酸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

データベース識別子

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

物性

構造計算による物性

極性表面積: 70 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 260

物理化学的性質

融点: 126 · 126-132°C
沸点: 481.6 · 481.6±55.0 °C(Predicted)
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 8.29 · 8.29±0.16(Predicted)
外見: solid
色: white
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
CAS データベース: 389621 · 389621-84-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

wgk: WGK 3
PRTR法: 1-405
hs_code: 2934999090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-(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.