2-[4-(ジエチルアミノ)-2-メチルベンゾイル]安息香酸

2-(4-(Diethylamino)-2-methylbenzoyl)benzoic acid

HCID 104335CAS 52830-65-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(C)c1
InChIKey: IZHHSJHVOYVIRH-UHFFFAOYSA-N
分子式: C19H21NO3
平均分子量: 311.4 g/mol
単同位体質量: 311.15214353

名称と識別子

優先名称: 2-(4-(Diethylamino)-2-methylbenzoyl)benzoic acid
IUPAC: 2-[4-(diethylamino)-2-methylbenzoyl]benzoic acid
現地名: 2-[4-(ジエチルアミノ)-2-メチルベンゾイル]安息香酸
英語名: 2-[4-(diethylamino)-2-methylbenzoyl]benzoic acid
分子式: C19H21NO3
分子量: 311.37

名称と別名

2-(4-(Diethylamino)-2-methylbenzoyl)benzoic acid2-[4-(diethylamino)-2-methylbenzoyl]benzoic acidBenzoic acid, 2-[4-(diethylamino)-2-methylbenzoyl]-EINECS 258-210-5Benzoic acd, 2-(4-(diethylamino)-2-methylbenzoyl)-DTXSID5068811Benzoic acid, 2-(4-(diethylamino)-2-methylbenzoyl)-RefChem:251857DTXCID0041307258-210-552830-65-6MFCD18970336

名称をさらに表示

2-[4-(ジエチルアミノ)-2-メチルベンゾイル]安息香酸2-(4-Diethylamino-2-Methyl-Phenyl)Carbonylbenzoic Acid2-[(4-Diethylamino-2-Methylphenyl)-Oxomethyl]Benzoic Acid2-(4-(diethylamino)-2-methylbenzeneformyl)benzenemacetic acid2-[4-(Diethylamino)-2-Methylbenzoyl]Benzoic Acid 2-(4-Diethylamino-2-Methyl-Benzoyl)Benzoic Acid

WLZ5HRB8R32-(2-methyl-4-diethylaminophenyl)carbonylbenzoic acidSCHEMBL7482214AKOS024462475AS-67647DB-323649NS00032592F13349

データベース識別子

CAS: 52830-65-6
PubChem CID: 104335
DTXSID: DTXSID5068811
UNII: WLZ5HRB8R3
EC Number: 258-210-5
Nikkaji: J295.812K

物性

構造計算による物性

XLogP: 4
極性表面積: 57.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 23
形式電荷: 0
複雑度: 419

物理化学的性質

沸点: 505.6 · 505.6±45.0 °C(Predicted)
比重(密度): 1.164 · 1.164±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
酸解離定数(Pka): 3.67 · 3.67±0.42(Predicted)
EPAの化学物質情報: 2 · Benzoic acid, 2-[4-(diethylamino)-2-methylbenzoyl]- (52830-65-6)