5-Aminovaleric acid (HCID 138)

概要

5-aminopentanoic acid is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It is functionally related to a valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion.

名称と識別子

優先名称: 5-Aminovaleric acid
IUPAC: 5-aminopentanoic acid
現地名: 5-アミノ-n-吉草酸
英語名: 5-Aminovaleric acid
分子式: C5H11NO2
分子量: 117.15

名称と別名

5-Aminovaleric acid5-Aminopentanoic acid660-88-8Pentanoic acid, 5-amino-delta-Aminovaleric aciddelta-Amino-n-valeric acid5-aminovalerate5-aminopentanoate5-AMINO-N-VALERIC ACIDNSC-58383NSC-73123CHEBI:15887

名称をさらに表示

5-アミノ-n-吉草酸5-アミノペンタン酸δ-アミノ吉草酸5-アミノバレラート5-アミノ吉草酸ホモピペリジン酸5‐アミノ吉草酸5-アミノ吉草酸, 98%バリン5-Ava-OH5-AVAH-5-AVA-OHH-APE(5)-OHH2N(CH2)4COOHNH2-(CH2)4-COOHRARECHEM AN KA 1519D-AMINOVALERIC ACID

delta-aminovalerateBUW4BFJ6SCDTXSID70216212CHEBI:86394RefChem:532474DTXCID70138703211-544-55-azaniumylpentanoate

データベース識別子

CAS: 660-88-8
PubChem CID: 138
DTXSID: DTXSID70216212
ChEMBL: CHEMBL284116
ChEBI: CHEBI:15887
UNII: BUW4BFJ6SC
EC Number: 211-544-5
Nikkaji: J38.132B

物性

構造計算による物性

XLogP: -2.6
極性表面積: 63.3 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: 4
重原子数: 8
形式電荷: 0
複雑度: 72.8

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110]

LogP-2.63

Solubility1000 mg/mL at 20 °C

Melting Point157.5 °C

Physical DescriptionSolid

物理化学的性質

融点: 158 · 158-161 °C(lit.)
沸点: 247.5 · 247.5±23.0 °C(Predicted)
比重(密度): 1.2 · 1.2000 (estimate)
屈折率: 1.465 · 1.4650 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）、水（微量）
外見: 結晶性粉末
酸解離定数(Pka): 4.27 · 4.27(at 25℃)
色: ホワイトからオフホワイト
BRN: 906833 · 906833
主な用途: ペプチド合成
InChI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCN
CAS データベース: 660 · 660-88-8(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 29224999
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-24/25-36-26
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Tissue LocationsLiver

Cellular LocationsCytoplasm

応用分野

用途有機合成用試薬。

使用5-Aminovaleric Acid is used in the development of drugs that halts severe type of seizures.

調製方法

純化方法Crystallise it from H2O/EtOH. When heated above its melting point, it is converted to 2-piperidone with m 200o. [Wood & Colver J Am Chem Soc 67 654 1945, Beilstein 4 IV 2636.]

上流・下流製品情報

下流製品

サプライヤー50 社

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

補足説明

定義ChEBI: A delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist.