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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 207
실험 및 물리화학적 성질
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]
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)
- 산도 계수 (pKa)
- 1 · pK1: 4.28 (25°C)
- 물리적 상태
- 가루
- 색상
- 황백색에서 약간 베이지색
- 수용성
- 21 °C에서 · 21°C에서 <0.1g/100mL
- BRN
- 390602 · 390602
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 펩타이드 합성
- 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
- NIST
- N-(4-Carboxyphenyl)acetic acid amide(556-08-1)
- EPA
- 4 · Benzoic acid, 4-(acetylamino)- (556-08-1)
화학적 성질
white or off-white powder or crystals
안전 및 규제
GHS 분류
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.
유해성 정보
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
안전 및 보호
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)
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
응용 분야
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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
연결된 노트
불러오는 중…