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포스포노아세트산

Phosphonoacetic Acid

HCID 546
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인쇄 미리보기

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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
4408-78-0
표준 SMILES
O=C(O)CP(=O)(O)O
InChIKey
XUYJLQHKOGNDPB-UHFFFAOYSA-N
분자식
C2.H5.O5.P
평균 분자량
140.03 g/mol
단동위원소 질량
139.98746025

개요

Phosphonoacetic acid is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and an antiviral agent. It is a monocarboxylic acid and a member of phosphonic acids. It is functionally related to an acetic acid and a phosphonic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).

이름 및 식별자

우선 이름
Phosphonoacetic Acid
IUPAC
2-phosphonoacetic acid
현지명
포스포노아세트산
영어명
PHOSPHONOACETIC ACID
분자식
C2H5O5P
분자량
140.03

이름 및 동의어

Phosphonoacetic acid4408-78-0FosfonetAcetic acid, phosphono-Carboxymethanephosphonic acidPhosphonacetic acidNSC-18205DTXSID2045107CHEBI:15732DTXCID0025107N919E46723NSC18205
이름 더 보기
포스포노아세트산AURORA KA-1453phosphonaceticacidphosphono-aceticaciEthephon Impurity 11
RefChem:862336Phosphonoacetate, Disodium224-558-12-phosphonoacetic acidphosphonoacetatePHOSPHONOACETICACIDFosfonoacetic acidMFCD00004311

데이터베이스 식별자

CAS
4408-78-0
PubChem CID
546
DTXSID
DTXSID2045107
ChEMBL
CHEMBL136061、CHEMBL50300
ChEBI
CHEBI:15732
UNII
N919E46723
EC Number
224-558-1
Nikkaji
J138.397C

물성

구조 계산 물성보충 중

XLogP
-2
극성 표면적
94.8 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
5
회전 가능 결합 수
2
무거운 원자 수
8
형식 전하
0
복잡도
133

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
Solubility392 mg/mL at 0 °C
Melting Point · 2건

143-146 °C

143 - 146 °C

Vapor Pressure0.00000067 [mmHg]
Physical Description · 2건

White crystalline powder; Odorless and hygroscopic; [Alfa Aesar MSDS]

Solid

Collision Cross Section · 2건

134.5 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

134.4 Ų [M+Na]+

물리화학적 성질

녹는점
143 · 143-146 °C (lit.)
끓는 점
490.2 · 490.2±47.0 °C(Predicted)
밀도
1.858 · 1.858±0.06 g/cm3(Predicted)
굴절률

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

1.2 [mg/m3]

13 [mg/m3]

79 [mg/m3]

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk
3
rtecs
AJ3278000
ridadr
UN3261
HS 번호
29319019
risk_code
22
hazard_code
Xn
safety_code
26-36/37/39

화학 및 산업

약리 정보

ATC Code · 2건

J - Antiinfectives for systemic use

QJ - Antiinfectives for systemic use

MeSH Pharmacological Classification · 3건

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template.

Tissue LocationsFibroblasts
Cellular LocationsCytoplasm

용도 및 제조

UsesA simple organophosphorus compound that inhibits DNA polymerase, especially in viruses and is used as an antiviral agent. [ChemIDplus]
응용 분야 · 1건

용도Phosphonoacetic acid inhibits deoxyribo nucleic acid polymerase, especially in viruses. It is used as an antiviral agent. Further, it is used in the preparation of 1-(dimethylamino)-2,2-bis[(dimethylimmonio)-methyl]ethene diperchlorate by reacting with phosphorus oxychloride.

상·하류 제품 정보

하류 제품

Fosinopril

추가 설명

관련 반응

5건
반응 기록 만들기
HRID 156634 반응식
HRID 156634반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 372823 반응식
HRID 372823반응물로uspto-grants-1978_05
HRID 372824 반응식
HRID 372824반응물로uspto-grants-1978_05
HRID 902954 반응식
HRID 902954반응물로uspto-grants-2008_04
HRID 2214283 반응식
HRID 2214283반응물로uspto-grants-2006_09

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
1.518 · 1.5180 (estimate)
저장 조건
2 · 2-8°C
용해도
100 mg/mL, · 물: 용해성 100mg/mL, 투명하거나 매우 약간 흐릿함, 무색
산도 계수 (pKa)
1.74 · 1.74±0.10(Predicted)
물리적 상태
Solid
색상
White to off-white
수용성
물에 용해됩니다.
BRN
1764355 · 1764355
InChI
InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChIKey
XUYJLQHKOGNDPB-UHFFFAOYSA-N
SMILES
C(O)(=O)CP(O)(O)=O

화학적 성질

White powder

포장분류
III
위험 등급
8
스토리지 클래스
11 - Combustible Solids

정의ChEBI: A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group.