(R)-2-ヒドロキシ-4-メチルペンタン酸

(R)-2-hydroxy-4-methylpentanoic acid

HCID 439960

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 20312-37-2
標準SMILES: CC(C)C[C@@H](O)C(=O)O
InChIKey: LVRFTAZAXQPQHI-RXMQYKEDSA-N
分子式: C6H12O3
平均分子量: 132.16 g/mol
単同位体質量: 132.07864424

名称と識別子

優先名称: (R)-2-hydroxy-4-methylpentanoic acid
IUPAC: (2R)-2-hydroxy-4-methylpentanoic acid
現地名: (R)-2-ヒドロキシ-4-メチルペンタン酸
英語名: (R)-2-Hydroxy-4-methylpentanoic acid
分子式: C6H12O3
分子量: 132.16

名称と別名

(R)-2-Hydroxy-4-methylpentanoic acid(R)-leucic aciddelta-leucic acidD-2-hydroxy-4-methylvaleric acidD-2-hydroxyisocaproic acidD-2-hydroxy-4-methylpentanoic acid2-hydroxy-4-methyl-D-valeric acidCHEBI:55534DTXSID10331458(R)-2-hydroxy-4-methylvaleric acidRefChem:407224DTXCID10282552

名称をさらに表示

(R)-2-ヒドロキシ-4-メチルペンタン酸D-Α-ヒドロキシイソカプロン酸D-a-Hydroxyisocaproic acid2-hydroxy-4-Methyl-(-)-??-hydroxyisocaproateD-α-Hydroxyisocaproic acidD-ALPHA-HYDROXYISOCAPROIC ACIDR-2-Hydroxy-4-methylvaleric acid

805-397-120312-37-2D-leucic acid(2R)-2-hydroxy-4-methylpentanoic acidPentanoic acid, 2-hydroxy-4-methyl-, (2R)-(R)-2-hydroxyisocaproic acidMFCD00211263(R)-2-Hydroxyisocaproate

データベース識別子

CAS: 20312-37-2
PubChem CID: 439960
DTXSID: DTXSID10331458
ChEBI: CHEBI:55534
UNII: 82AX56U3YN
EC Number: 805-397-1
Nikkaji: J84.593K

物性

構造計算による物性

XLogP: 0.9
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: 3
重原子数: 9
形式電荷: 0
複雑度: 98

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点: 76 · 76-80℃
沸点: 251.3 · 251.3±13.0 °C(Predicted)
比重(密度): 1.097 · 1.097±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Soluble in DMSO
酸解離定数(Pka): 3.86 · 3.86±0.21(Predicted)
外見: Solid
色: White to off-white
InChI: 1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
InChIKey: LVRFTAZAXQPQHI-RXMQYKEDSA-N
SMILES: CC(C)C[C@@H](O)C(O)=O
LogP: 0.522 · 0.522 (est)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

安全データ

wgk: WGK 3
hs_code: 2918199890
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsExtracellular；Membrane

上流・下流製品情報

上流原料

L-ロイシン酸 4-メチル-2-オキソ吉草酸

下流製品

Methyl (2R)-2-hydroxy-4-methylpentanoate

サプライヤー64 社

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

江苏生康迈翔科技有限公司18217475093 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]

補足説明

定義ChEBI: The (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD.