化合物信息

ID:134403

分子式

C₁₆H₁₃BrO₂

精确质量

316.00989166

InChI

InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+

InChIKey

BYUCSFWXCMTYOI-ZRDIBKRKSA-N

Canonic Smiles

Br/C=C/1\CCC(C(=O)O1)c1cccc2c1cccc2

Isomeric Smiles

c1ccc2c(c1)cccc2C1CC/C(=C\Br)/OC1=O

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.9624982

LogD (pH = 7.4)

3.9624982

Log P

3.9624982

摩尔折射率

78.4111

极化性

31.255398

极化表面积

26.3

可自由旋转的化学键

里宾斯基五规则

true

学术数据

产品目录

IUPAC标准名

(6E)-6-(bromomethylidene)-3-(naphthalen-1-yl)oxan-2-one

IUPAC传统名

(6E)-6-(bromomethylidene)-3-(naphthalen-1-yl)oxan-2-one

别名

BELBromoenol lactoneE-6-(Bromoethylene)tetrahydro-3-(1-naphthyl)-2H-pyran-2-one

PubChem SID

24278257162228679

安全信息

GHS危险品标识

急性毒性（口服，皮肤接触，吸入），类别4

皮肤刺激，类别2

眼刺激，类别2

皮肤过敏，类别1

特定目标器官毒性 -一次接触，类别3

刺激性 (Xi)

-20°C

dust mask type N95 (US), Eyeshields, Gloves

Warning

36/37/38

H315-H319-H335

P261-P305+P351+P338

产品相关信息

≥98%

理化性质

DMSO: soluble (Dilute in aqueous medium immediately prior to use and store on ice for no more than 12 hours.)

degassed ethanol: soluble (Dilute in aqueous medium immediately prior to use and store on ice for no more than 12 hours.)

λmax 224 nm

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Sigma Aldrich

B1552

Biochem/physiol Actions
Potent, irreversible inhibitor of calcium-independent phospholipase A2 and of magnesium-dependent phosphatidate phosphohydrolase from P388D macrophages (IC50 = 8 μM); enzyme activated irreversible chymotrypsin inhibitor (Ki = 636 nM).

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