基本情報
- 標準SMILES
CC(=O)Nc1ccc(C(=O)O)cc1- InChIKey
QCXJEYYXVJIFCE-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
P-acetamidobenzoic acid appears as needles or off-white powder. (NTP, 1992)
名称と識別子
- 優先名称
- p-Acetamidobenzoic acid
- IUPAC
- 4-acetamidobenzoic acid
- 現地名
- 4-アセトアミド安息香酸
- 英語名
- 4-acetamidobenzoic acid
- 分子式
- C9H9NO3
- 分子量
- 179.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
556-08-1- PubChem CID
- 19266
- DTXSID
DTXSID5024392- ChEMBL
CHEMBL112687- ChEBI
CHEBI:46171- UNII
- 04Z20NMK31
- EC Number
- 209-114-7
- Nikkaji
- J95.026B
物性
構造計算による物性
- XLogP
- 1.3
- 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
- 207
実験および物理化学的性質
Chemical Classes
Nitrogen Compounds -> Aminobenzoic Acids
Industrial compound
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
>26.9 [ug/mL] (The mean of the results at pH 7.4)
Physical Description
P-acetamidobenzoic acid appears as needles or off-white powder. (NTP, 1992)
Off-white solid; [CAMEO] White powder, insoluble in water; [MSDSonline]
物理化学的性質
- 融点
- 259 · 259-262 °C (dec.)(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)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 1 · pK1: 4.28 (25°C)
- 外見
- 粉
- 色
- オフホワイトからややベージュ
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 21 ºC
- BRN
- 390602 · 390602
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- 主な用途
- ペプチド合成
- InChI
- 1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
- InChIKey
- QCXJEYYXVJIFCE-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(cc1)C(O)=O
- CAS データベース
- 556 · 556-08-1(CAS DataBase Reference)
- NISTの化学物質情報
- N-(4-Carboxyphenyl)acetic acid amide(556-08-1)
- EPAの化学物質情報
- 4 · Benzoic acid, 4-(acetylamino)- (556-08-1)
化学的性質
化学的特性white or off-white powder or crystals
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 53.3% (8 of 15) of all reports.
Warning
H315 (46.7%): 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 15 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 24-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21117
Benzoic acid, 4-(acetylamino)-: Does not have an individual approval but may be used under an appropriate group standard
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29242995
- risk_code
- 36/37/38
- 化審法
- (3)-1450
- safety_code
- 24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
用途膵外分泌機能検査のPFD(Pancreatic Function Diagnostant)テストにおける血中のp-アミノ安息香酸を測定する際の標準溶液の調製用。
説明4-Acetamidobenzoic acid (PAcBA) is a naturally occurring acetylated metabolite of 4-aminobenzoic acid and is a component of the antiviral and immunostimulatory drug inosine pranobex (Inosiplex; Isoprinosine; Methisoprinol).
使用immune stimulant (component)
一般的な説明Needles or off-white powder.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: 4-acetamidobenzoic acid is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It is functionally related to a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.
関連反応
関連ノート
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