CAS 2835-82-7 Beta-Aminobutyric Acid (HCID 10932)

概要

3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a monocarboxylic acid and a beta-amino acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.

名称と識別子

優先名称: Beta-Aminobutyric Acid
IUPAC: 3-aminobutanoic acid
現地名: rac-(R*)-3-アミノ酪酸
英語名: DL-3-Aminobutyric acid
分子式: C4H9NO2
分子量: 103.12

名称と別名

3-Aminobutanoic acid541-48-03-Aminobutyric acidbeta-Aminobutyric acidButanoic acid, 3-amino-3-methyl-beta-alanineNSC-773804282SA5CTSDTXSID4040975CHEBI:37081BABA cpdRefChem:567257

名称をさらに表示

rac-(R*)-3-アミノ酪酸rac-(3R*)-3-アミノ酪酸DL-3-アミノ酪酸rac-(R*)-3-メチル-β-アラニンrac-(R*)-3-アミノブタン酸DL-β-アミノ酪酸(±)-3-アミノ酪酸DL-3-アミノ-n-酪酸DL-BABAH-DL-ABU(3)-OHH-DL-BETA-ABU-OHH-DL-ABU(BETA)-OH3-Methyl-b-alanine3-AMINOBUTYLIC ACIDRARECHEM AK HD C012DL-beta-homo-alanine

DTXCID2020975208-783-2220-617-0DL-3-Aminobutyric acid2835-82-7DL-3-AMINO-N-BUTYRIC ACIDDL-3-aminobutanoic acidBABA

データベース識別子

CAS: 2835-82-7、541-48-0
PubChem CID: 10932
DTXSID: DTXSID4040975
ChEMBL: CHEMBL1995111
ChEBI: CHEBI:37081
UNII: 4282SA5CTS
EC Number: 208-783-2、220-617-0
Nikkaji: J2.640I

物性

構造計算による物性

XLogP: -3.1
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: 2
重原子数: 7
形式電荷: 0
複雑度: 72.1

実験および物理化学的性質

Solubility1000 mg/mL at 25 °C

Melting Point193.0 °C

Physical DescriptionSolid

物理化学的性質

融点: 189 °C · 189 °C (dec.)(lit.)
比旋光度: 20 · [α]D20 0.0±0.1° (c=2, H2O)
比重(密度): 1.23 · 1.2300 (estimate)
屈折率: 1.465 · 1.4650 (estimate)
溶解性: 溶ける
酸解離定数(Pka): 2 · pK2: 10.14(0) (25°C)
水溶解度: 溶ける
InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N
SMILES: C(N)(C)CC(=O)O
CAS データベース: 2835 · 2835-82-7(CAS DataBase Reference)
EPAの化学物質情報: 3 · Butanoic acid, 3-amino-(2835-82-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

危険有害性情報

Regulatory InformationButanoic acid, 3-amino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: EK7713333
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-24/25-22-36

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationButanoic acid, 3-amino-: INACTIVE

応用分野

用途アミノ酸研究用、有機合成原料。

調製方法 · 1 件

純化方法Crystallise the acid from aqueous EtOH or MeOH/Et2O. Also crystallise it by heating a slightly diluted EtOH solution and adding Me2CO. It gives a purple spot with RF 0.89 on paper chromatography using 80% aqueous phenol (the -amino acid has RF 0.74). [Zilka & Rivlin J Org Chem 23 94 1958, Bruylants Bull Soc Chim Belg 32 259 1923, Beilstein 4 IV 2595.]

上流・下流製品情報

上流原料

RARECHEM AL CC 0210 Butanoic acid, 3-(formylamino)-Butanoic acid, 3-[(1-phenylethyl)amino]-2,3-dihydro-2-methyl-4(1H)-Pyridinone 5,6-ジヒドロ-6-メチルウラシル cis-クロトン酸 Butanoic acid, 3-[(phenylmethyl)amino]-3-{[(ベンジルオキシ)カルボニル]アミノ}ブタン酸ピロリジン-1-アミン 3-メチルアクリル酸クロトン酸

下流製品

(+/-)-4-Methyl-2-azetidinone

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化合物ノート

読み込み中…

rac-(R*)-3-アミノ酪酸

基本情報

概要