2-アミノオクタン酸

2-Aminooctanoic acid

HCID 69522

基本情報

CAS: 2187-07-7
標準SMILES: CCCCCCC(N)C(=O)O
InChIKey: AKVBCGQVQXPRLD-UHFFFAOYSA-N
分子式: C8H17NO2
平均分子量: 159.23 g/mol
単同位体質量: 159.12592878

概要

2-aminooctanoic acid is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has a role as a human metabolite. It is a conjugate base of a 1-carboxyheptan-1-aminium. It is a conjugate acid of a 2-aminooctanoate. It is a tautomer of a 2-aminooctanoic acid zwitterion.

名称と識別子

優先名称: 2-Aminooctanoic acid
IUPAC: 2-aminooctanoic acid
現地名: 2-アミノオクタン酸
英語名: DL-2-Aminooctanoic acid
分子式: C8H17NO2
分子量: 159.23

名称と別名

2-Aminooctanoic acid644-90-6dl-2-Aminocaprylic acidOctanoic acid, 2-amino-(+-)-2-Aminooctanoic aciddl-alpha-Amino-n-caprylic acidCaprylic acid, alpha-amino-alpha-aminooctanoic acidEINECS 211-424-2EINECS 218-579-5D,L-2-aminooctanoic acidAI3-15286

名称をさらに表示

2-アミノオクタン酸2-アミノカプリル酸H-AOC(2)-OHH-ACPL(2)-OH2-amino-octanoicaci2-AMINOCAPRYLIC ACIDL-2-AMINO-OCTANOIC ACIDL-2-AMINO-CAPRYLIC ACIDALPHA-AMINOCAPRYLIC ACID

CHEBI:75145DTXSID50862352NSC 123023RefChem:465171DTXCID80811131211-424-2218-579-5dl-2-Aminooctanoic acid

データベース識別子

CAS: 2187-07-7、644-90-6
PubChem CID: 69522
DTXSID: DTXSID50862352
ChEBI: CHEBI:75145
UNII: P3W4D5DQU7
EC Number: 211-424-2、218-579-5
Nikkaji: J80.420G

物性

構造計算による物性

XLogP: -0.5
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: 6
重原子数: 11
形式電荷: 0
複雑度: 115

実験および物理化学的性質

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

Solubility19 mg/mL

Melting Point194 - 196 °C

Physical DescriptionSolid

Collision Cross Section147.1 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点: 260 °C · 260 °C (dec.)(lit.)
比重(密度): 1.05 · 1.0500 (estimate)
屈折率: 1.463 · 1.4630 (estimate)

化学的性質

化学的特性WHITE VERY FINE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Sens. 1 (100%)

安全データ

wgk: 3
rtecs: RH0365500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationOctanoic acid, 2-amino-: INACTIVE

サプライヤー18 社

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化合物ノート

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