基本情報
- 標準SMILES
CC(=O)Nc1ccccc1C(=O)O- InChIKey
QSACCXVHEVWNMX-UHFFFAOYSA-N- 分子式
- C9H9NO3
- 平均分子量
- 179.17 g/mol
- 単同位体質量
- 179.05824315
概要
N-acetylanthranilic acid is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. It is functionally related to an anthranilic acid. It is a conjugate acid of a N-acetylanthranilate.
名称と識別子
- 優先名称
- N-acetylanthranilic acid
- IUPAC
- 2-acetamidobenzoic acid
- 現地名
- N-アセチルアントラニル酸
- 英語名
- N-Acetylanthranilic acid
- 分子式
- C9H9NO3
- 分子量
- 179.17
名称と別名
N-ACETYLANTHRANILIC ACID2-Acetamidobenzoic acid89-52-12-(Acetylamino)benzoic acid2-Carboxyacetanilideo-Acetamidobenzoic acidBenzoic acid, 2-(acetylamino)-o-Acetoaminobenzoic acidN-Acetylanthranilate2-(Acetylamino)-benzoic acidP1IE9J75C2NSC-4000
名称をさらに表示
N-アセチルアントラニル酸2アセトアミド安息香酸2-アセトアミド安息香酸o-アセトアミド安息香酸AKOS 92175Lappaconiticacid2-acetamidobenzoateN-Acetylantranilzuuracetylanthranilicacid2-ACETAMIDOBENOIC ACIDo-acetamidoanthranilicn-acetyl-anthranilicaci
NSC-17831DTXSID9058991CHEBI:36555DEA NO. 8522CHEBI:16803RefChem:927025DTXCID3048659201-914-4
データベース識別子
- CAS
89-52-1- PubChem CID
- 6971
- DTXSID
DTXSID9058991- ChEBI
CHEBI:36555- UNII
- P1IE9J75C2
- EC Number
- 201-914-4
- Nikkaji
- J60.455K
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 66.4 Ų
- 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
- 13
- 形式電荷
- 0
- 複雑度
- 215
物理化学的性質
- 融点
- 184 · 184-187 °C(lit.)
- 沸点
- 311.69 °C · 311.69°C (rough estimate)
- 比重(密度)
- 1.2822 · 1.2822 (rough estimate)
- 屈折率
- 1.56 · 1.5600 (estimate)
- 溶解性
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 0.5 mg/ml
- 外見
- A crystalline solid
- 酸解離定数(Pka)
- 1 · pK1: 3.63 (25°C)
- 水溶解度
- わずかに溶ける
- BRN
- 880371 · 880371
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- CAS データベース
- 89 · 89-52-1(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Benzoic acid, 2-(acetylamino)- (89-52-1)
化学的性質
化学的特性solid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)
Hazard Classes and CategoriesAcute Tox. 4 (98.6%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB2455000
- 毒性
- LD50 orl-mus: 1114 mg/kg FRPSAX 38,847,83
- hs_code
- 29242300
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36-37/39-26
化学と産業
用途と製造
DEA Listed Chemicals
N-Acetylanthranilic acid, its esters, and its salts
A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)
General Manufacturing InformationBenzoic acid, 2-(acetylamino)-: ACTIVE
調製方法
純化方法Wash the acid with distilled H2O and recrystallise it from aqueous AcOH, dry it and recrystallise again from EtOAc. Also recrystallise it from water or EtOH. UV: max 221, 252 and 305nm (EtOH). The amide crystallises from aqueous EtOH and has m 186-187o and max 218, 252 and 301nm. [Chattaway J Chem Soc 2495 1931, Walker J Am Chem Soc 77 6698 1955, Beilstein 14 H 337, 14 I 540, 14 II 219, 14 III 922.]
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: An amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group.
関連反応
7 件
関連ノート
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