CAS 6168-83-8 (S)-3-hydroxybutyric acid (HCID 94318)

名称と識別子

優先名称: (S)-3-hydroxybutyric acid
IUPAC: (3S)-3-hydroxybutanoic acid
現地名: (3S)-3-ヒドロキシ酪酸
英語名: (S)-3-HYDROXYBUTYRIC ACID
分子式: C4H8O3
分子量: 104.1

名称と別名

(S)-3-Hydroxybutyric acid(3S)-3-hydroxybutanoic acidL-3-Hydroxybutyric acid(+)-3-Hydroxybutyric acid(S)-beta-hydroxybutyric acidL-(+)-3-Hydroxybutyric acidCHEBI:17290RefChem:408008(S)-3-hydroxybutanoic acid6168-83-8(S)-3-Hydroxybutanoate(3S)-3-hydroxybutyric acid

名称をさらに表示

(3S)-3-ヒドロキシ酪酸L-3-ヒドロキシ酪酸(S)-3-ヒドロキシ酪酸(3S)-3-ヒドロキシブタン酸[S,(+)]-3-ヒドロキシ酪酸[S,(+)]-3-ヒドロキシブタン酸(S)-3-ヒドロキシブタン酸L-β-ヒドロキシ酪酸(S)-β-ヒドロキシ酪酸（S）‐3‐ヒドロキシ酪酸(S)-(+)-3-ヒドロキシ酪酸(S)‐(+)‐3‐ヒドロキシ酪酸(S)-3-HydroxybutyrateL-β-Hydroxybutyric acidLactic acid impurity 119(S)-β-Hydroxybutanoic acid(S)-(+)-3-HYDROXYBUTYRIC ACID

MFCD00137685Butanoic acid, 3-hydroxy-, (3S)-3-Hydroxybutanoic acid, (S)-L-beta-HydroxybutyrateVK6OM9M3WPL-(+)-b-Hydroxyisobutyrate(S)-b-Hydroxyisobutyric acidCHEMBL1162497

データベース識別子

CAS: 6168-83-8
PubChem CID: 94318
DTXSID: DTXSID80904613
ChEMBL: CHEMBL1162497
ChEBI: CHEBI:17290
UNII: VK6OM9M3WP
EC Number: 228-209-4
Nikkaji: J618A

物性

構造計算による物性

XLogP: -0.5
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 69

実験および物理化学的性質

Melting Point45 - 48 °C

Physical DescriptionSolid

物理化学的性質

融点: 45 · 45-48 °C
比旋光度: 25 · 25 º (C=6% IN H2O)
沸点: 269.2 · 269.2±0.0 °C(Predicted)
比重(密度): 1.195 · 1.195±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): 4.36 · 4.36±0.10(Predicted)
外見: solid
色: White
水溶解度: 50 mg/mL · Water : 50 mg/mL (480.31 mM)
BRN: 1720567 · 1720567
InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey: WHBMMWSBFZVSSR-VKHMYHEASA-N
SMILES: C(O)(=O)C[C@@H](O)C

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)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

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

F: 3-10
wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Tissue LocationsAdipose Tissue；Brain；Neuron；Skeletal Muscle

Cellular LocationsCytoplasm

上流・下流製品情報

上流原料

下流製品

(S)-(+)-3-ヒドロキシ酪酸エチル

サプライヤー74 社

上海康恩博医药科技有限公司17510465506 · [email protected]

上海摩睿化学科技有限公司13382110328 15255501563 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

北京依凯诺医药技术开发有限公司18518619637 · [email protected]

補足説明

定義ChEBI: The S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression.