3-アミノ-5-ヒドロキシ安息香酸

3-Amino-5-hydroxybenzoic acid

HCID 127115CAS 76045-71-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1cc(O)cc(C(=O)O)c1
InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259309

名称と識別子

優先名称: 3-Amino-5-hydroxybenzoic acid
IUPAC: 3-amino-5-hydroxybenzoic acid
現地名: 3-アミノ-5-ヒドロキシ安息香酸
英語名: 3-AMINO-5-HYDROXYBENZOIC ACID
分子式: C7H7NO3
分子量: 153.14

名称と別名

3-Amino-5-hydroxybenzoic acid76045-71-13-AhbaBenzoic acid, 3-amino-5-hydroxy-UJU6MLE7KPCHEBI:29507DTXSID20226947RefChem:911140DTXCID50149438822-406-4AHBA3-amino-5-hydroxy-benzoic acid

名称をさらに表示

3-アミノ-5-ヒドロキシ安息香酸3-ヒドロキシ-5-アミノ安息香酸3-amino-5-hydrobenzoic acid3-Hydro-5-aminobenzoic acid5-hydroxy-3-amino benzoicacidBenzoic acid, 3-amino-5-hydroxy- (9CI)3-amino-5-hydroxy-benzoic acid - [A87381]

MFCD06797571119690-81-25-Amino-3-hydroxybenzoic acid3-Amino-5-hydroxybenzoicAcid3-hydroxy-5-aminobenzoic acid3-amino-5-hydoxybenzoic acidSCHEMBL571808orb1745285

データベース識別子

CAS: 76045-71-1
PubChem CID: 127115
DTXSID: DTXSID20226947
ChEBI: CHEBI:29507
UNII: UJU6MLE7KP
EC Number: 822-406-4
Nikkaji: J35.813D

物性

構造計算による物性

XLogP: 0.5
極性表面積: 83.6 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 242 °C · 242 °C
沸点: 453.4 · 453.4±35.0 °C(Predicted)
比重(密度): 1.491 · 1.491±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: 1 mg/ml,DMSO: · DMF: 1 mg/ml,DMSO: 3 mg/ml
外見: A solid
酸解離定数(Pka): 10.33 · 10.33±0.10(Predicted)
色: Off-white to yellow
CAS データベース: 76045 · 76045-71-1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.