4-オキソ酪酸

4-Oxobutanoic acid

HCID 1112CAS 692-29-5

基本情報

標準SMILES: O=CCCC(=O)O
InChIKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
分子式: C4H6O3
平均分子量: 102.09 g/mol
単同位体質量: 102.03169405

概要

Succinic semialdehyde is an aldehydic acid. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 4-oxobutanoate.

名称と識別子

優先名称: 4-Oxobutanoic acid
IUPAC: 4-oxobutanoic acid
現地名: 4-オキソ酪酸
英語名: SUCCINALDEHYDIC ACID
分子式: C4H6O3
分子量: 102.09

名称と別名

Succinic semialdehyde4-Oxobutanoic acid692-29-5Succinic acid semialdehydebeta-Formylpropionic acidgamma-Oxybutyric acid3-Formylpropanoic acid3-Formylpropionic acid4-oxo-butanoic acidsuccinate semialdehydeM73BX3CPMUDTXSID00219231

名称をさらに表示

4-オキソブタン酸こはく酸セミアルデヒド4-オキソ酪酸スクシンアルデヒド酸4-oxo-butanoicacibutryaldehydicacidgamma-oxybutyricacid3-formylpropionicacid3-formylpropanoicacid

CHEBI:16265RefChem:186337DTXCID20141722627-360-7Succinaldehydic acidButryaldehydic acidButanoic acid, 4-oxo-4-Oxobutyric acid

データベース識別子

CAS: 692-29-5
PubChem CID: 1112
DTXSID: DTXSID00219231
ChEMBL: CHEMBL1615238
ChEBI: CHEBI:16265
UNII: M73BX3CPMU
EC Number: 627-360-7
Nikkaji: J61.361D

物性

構造計算による物性

XLogP: -0.8
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 77

実験および物理化学的性質

DrugsPharmaceuticals -> Metabolite of Sodium oxybate

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionSolid

物理化学的性質

融点: 202 · 202-203 °C(Solv: methanol (67-56-1))
沸点: 142 · 142-143 °C(Press: 13 Torr)
比重(密度): 1.09 g/mL · 1.09 g/mL at 25 °C
貯蔵温度: 2 · 2-8°C
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.69 · 4.69±0.17(Predicted)
色: ホワイトからオフホワイト
Henry's Law Constant: 8.3 · 8.3×103 mol/(m3Pa) at 25℃, Wang et al. (2017)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: -
risk_code: 36/38
hazard_code: Xi
safety_code: 26

化学と産業

薬理情報

Tissue LocationsTestis

Cellular LocationsCytoplasm

Metabolite Pathways2-Hydroxyglutric Aciduria (D And L Form)

応用分野 · 1 件

使用β-Formylpropionic Acid is used in the synthesis of potent and orally available nonpeptide antagonist of human gonadotropin-releasing hormone receptor. It is also a reagent in the synthesis of human melanocortin-4 receptor antagonists with a pyrrolidinone moiety.