p-Acetamidobenzoic acid

HCID 19266CAS 556-08-1

기본 정보

표준 SMILES
CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey
QCXJEYYXVJIFCE-UHFFFAOYSA-N
분자식
C9H9NO3
평균 분자량
179.17 g/mol
단동위원소 질량
179.05824315

개요

P-acetamidobenzoic acid appears as needles or off-white powder. (NTP, 1992)

이름 및 식별자

우선 이름
p-Acetamidobenzoic acid
IUPAC
4-acetamidobenzoic acid
영어명
4-acetamidobenzoic acid
분자식
C9H9NO3
분자량
179.17

이름 및 동의어

4-Acetamidobenzoic acid556-08-1Acedobenp-Acetamidobenzoic acid4-(Acetylamino)benzoic acid4-Acetylaminobenzoic acid4-CarboxyacetanilideBenzoic acid, 4-(acetylamino)-p-Acetylaminobenzoic acidp-Acetoaminobenzoic acidN-Acetyl-p-aminobenzoic acidPAAB
이름 더 보기
p-acetamidobenzoic4-ACETAMIDOBENZOIC ACID FOR SYNTHESISp-Acetylamino benzoic acido benzoic acidLR-64PAABA
Acedobenep-Acetaminobenzoic acidN-Acetyl-PABAPara Acetamido Benzoic AcidAcedobenumBenzoic acid, p-acetamido-DTXSID5024392NSC-4002

데이터베이스 식별자

CAS
556-08-1
PubChem CID
19266
DTXSID
DTXSID5024392
ChEMBL
CHEMBL112687
ChEBI
CHEBI:46171
UNII
04Z20NMK31
EC Number
209-114-7
Nikkaji
J95.026B

물성

구조 계산 물성

XLogP
1.3
극성 표면적
66.4 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
13

실험 및 물리화학적 성질

Chemical Classes · 2건

Nitrogen Compounds -> Aminobenzoic Acids

Industrial compound

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.27
Solubility · 2건

less than 1 mg/mL at 70 °F (NTP, 1992)

>26.9 [ug/mL] (The mean of the results at pH 7.4)

Melting Point493.7 °F (NTP, 1992)

물리화학적 성질

녹는점
259 · 259-262 °C (dec.)(lit.)
끓는 점
311.69 °C · 311.69°C (rough estimate)
밀도
1.2822 · 1.2822 (rough estimate)
굴절률
1.56 · 1.5600 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)

화학적 성질

white or off-white powder or crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Hazards SummaryAn irritant to the skin, eyes, and respiratory tract; Stable under recommended storage conditions. [MSDSonline]
Reactive GroupAcids, Carboxylic
Reactivity ProfileSimultaneously an amide and a carboxylic acid.
Air and Water ReactionsWater insoluble.

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 1건

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) · 1건

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)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29242995
risk_code
36/37/38
safety_code
24/25
스토리지 클래스
11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-(acetylamino)-: ACTIVE
응용 분야 · 3건

개요4-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).

용도immune stimulant (component)

일반 설명Needles or off-white powder.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

추가 설명

정의ChEBI: 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.

관련 반응

81건

연결된 노트

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