석신알데하이드산

4-Oxobutanoic acid

HCID 1112CAS 692-29-5

기본 정보

표준 SMILES: O=CCCC(=O)O
InChIKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
분자식: C4H6O3
평균 분자량: 102.09 g/mol
단동위원소 질량: 102.03169405

개요

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.

이름 및 식별자

우선 이름: 4-Oxobutanoic acid
IUPAC: 4-oxobutanoic acid
현지명: 석신알데하이드산
영어명: SUCCINALDEHYDIC ACID
분자식: C4H6O3
분자량: 102.09

이름 및 동의어

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

이름 더 보기

석신알데하이드산4-oxo-butanoicacibutryaldehydicacidgamma-oxybutyricacid3-formylpropionicacid3-formylpropanoicacid

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.8
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 77

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Sodium oxybate

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

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionSolid

물리화학적 성질

녹는점: 202 · 202-203 °C(Solv: methanol (67-56-1))
끓는 점: 142 · 142-143 °C(Press: 13 Torr)
밀도: 1.09 g/mL · 1.09 g/mL at 25 °C
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.69 · 4.69±0.17(Predicted)
색상: 흰색에서 황백색까지
Henry's Law Constant: 8.3 · 8.3×103 mol/(m3Pa) at 25℃, Wang et al. (2017)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

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

화학 및 산업

약리 정보

Tissue LocationsTestis

Cellular LocationsCytoplasm

Metabolite Pathways2-Hydroxyglutric Aciduria (D And L Form)

응용 분야 · 1건

용도β-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.