3-アミノ-1,2-ベンゼンジオール

Catecholamine

HCID 189460

基本情報

CAS: 117001-65-7
標準SMILES: Nc1cccc(O)c1O
InChIKey: MGBKJKDRMRAZKC-UHFFFAOYSA-N
分子式: C6H7NO2
平均分子量: 125.13 g/mol
単同位体質量: 125.04767846

概要

Catecholamine is a group of sympathetic amines containing a catechol group derived from the amino acid tyrosine. Catecholamines are hormones and neuromodulators synthesized in the chromaffin cells of the adrenal glands and the postganglionic fibers of the sympathetic nervous system in response to stress. Examples of catecholamines are epinephrine (adrenaline), norepinephrine (noradrenaline) and dopamine, all of which participate in a wide variety of functions throughout the body.

名称と識別子

優先名称: Catecholamine
IUPAC: 3-aminobenzene-1,2-diol
現地名: 3-アミノ-1,2-ベンゼンジオール
英語名: 3-Amino-1,2-benzenediol
分子式: C6H7NO2
分子量: 125.13

名称と別名

CatecholamineSympathinsSympathinRefChem:496664CHEBI:335673-aminobenzene-1,2-diol20734-66-13-amino-1,2-benzenediol3-aminocatechol117001-65-7Benzenediol, amino-MFCD14584779

名称をさらに表示

3-アミノ-1,2-ベンゼンジオール3-Amino benzene-1,2-diol / 3-Amino catechol hydrochloride

1,2-Benzenediol, 3-amino-2,3-dihydroxyanilinePyrocatechol, 3-amino-Aminobenzenediol2,3-Dihydroxyaniline; 3-Aminocatechol; 3-Aminopyrocatechol3-aminopyrocatechol3-Aminopyrocatechol; 2,3-Dihydroxyaniline; 3-Amino-1,2-benzenediol;Brenzkatechinamine

データベース識別子

CAS: 117001-65-7、20734-66-1
PubChem CID: 189460
DTXSID: DTXSID60151663
UNII: LN92UE2TCY
EC Number: 870-398-6
Nikkaji: J801.894D

物性

構造計算による物性

XLogP: 0.5
極性表面積: 66.5 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 97.1

物理化学的性質

融点: 142 · 142-145 °C
沸点: 297 · 297.0±25.0 °C(Predicted)
比重(密度): 1.412 · 1.412±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: 5 mg/ml; · DMF: 5 mg/ml; DMSO: 5 mg/ml; Ethanol: 10 mg/ml; PBS (pH 7.2): 1 mg/ml
外見: A solid
酸解離定数(Pka): 9.59 · 9.59±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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.