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이소니코틴산

Isonicotinic Acid

HCID 5922
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
163751-04-0
표준 SMILES
O=C(O)c1ccncc1
InChIKey
TWBYWOBDOCUKOW-UHFFFAOYSA-N
분자식
C6H5NO2
평균 분자량
123.11 g/mol
단동위원소 질량
123.0320284

개요

Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.

이름 및 식별자

우선 이름
Isonicotinic Acid
IUPAC
pyridine-4-carboxylic acid
현지명
이소니코틴산
영어명
Isonicotinic acid
분자식
C6H5NO2
분자량
123.11

이름 및 동의어

ISONICOTINIC ACID55-22-14-Pyridinecarboxylic acidPyridine-4-carboxylic acid4-Carboxypyridinegamma-Picolinic acidp-Pyridinecarboxylic acidgamma-Pyridinecarboxylic acidDTXSID8020757NSC-1483Y8SYN761TQDTXCID80757
이름 더 보기
아이소나이코타이산이소니코틴산INAPYRIDINE-3-CARBOXYLIC ACIDIsonicotinicIsonicotic acidcotinic acid
CHEBI:6032Acid, IsonicotinicRefChem:791922200-228-24-Picolinic acid.gamma.-Picolinic acidAcide iso-nicotinique1,4-Dihydroisonicotinic acid

데이터베이스 식별자

CAS
163751-04-0、55-22-1
PubChem CID
5922
DTXSID
DTXSID8020757
ChEMBL
CHEMBL1203
ChEBI
CHEBI:6032
UNII
Y8SYN761TQ
EC Number
200-228-2
Nikkaji
J4.559D、J452.015G

물성

구조 계산 물성보충 중

XLogP
0.4
극성 표면적
50.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
9
형식 전하
0
복잡도
108

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Pyridines
SpringerMaterials PropertiesChemical shift
LogP-0.57
Vapor Pressure0.00789 [mmHg]
Physical DescriptionSolid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
Dissociation Constants1.77

물리화학적 성질

녹는점
300 °C · ≥300 °C (lit.)
끓는 점
260 °C · 260 °C (15 mmHg)
밀도
1 · 1,47g/cm
굴절률
1.5423 · 1.5423 (estimate)
인화점
260 °C/15mm · 260°C/15mm
저장 조건
no restrictions.
용해도
6 g/L · 6g/L
산도 계수 (pKa)
4.96 · 4.96(at 25℃)
물리적 상태
가루
색상
노란색에서 황갈색까지
수소이온지수(pH)
3 · 3-4 (6g/l, H2O, 20℃)(saturated solution)
생물학적 소스
rabbit
수용성
5.2 g/L · 5.2g/L(20℃)
Merck
14 · 14,5187
BRN
109599 · 109599
Henry's Law Constant
1.6 · 1.6×104 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
화장품 원료 기능
피부 컨디셔닝 - 기타
InChI
1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChIKey
TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES
OC(=O)c1ccncc1
NIST
Isonicotinic acid(55-22-1)
EPA
Isonicotinic acid (55-22-1)
화학적 성질 · 1건

isonicotinic acid is also known as pyridine-4-carboxylic acid. white to light yellow crystal powder or white needle crystals. odorless, sublimable. molecular weight 123.11. melting point 319°C . slightly soluble in cold water, soluble in hot water, insoluble in alcohol, benzene and ether. isonicotinic acid is an amphoteric compound that is soluble in both acids and bases. soluble in hot water and ethanol, slightly soluble in cold water and ether. stable to heat and oxidation.

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 35.8% (34 of 95) of reports.

Warning

H315 (57.9%): 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 95 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 4-Pyridinecarboxylic acid

Status: Active Update: 16-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22523

4-Pyridinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary · 1건

Causes somnolence, ataxia, and changes in motor activity in oral lethal-dose studies of rats; Causes other liver changes and multiple enzyme effects in 40-day intermittent oral studies of rats; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Nicotinic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (57.9%)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
NS1103000
독성
LD50 orally in Rabbit: 5000 mg/kg
HS 번호
29333999
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
Hazard Classifications
Acute Tox. 4 Oral
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

Tissue LocationsKidney

용도 및 제조

General Manufacturing Information4-Pyridinecarboxylic acid: ACTIVE
응용 분야 · 1건

용도Isonicotinic acid is a metabolite of isoniazid. It is an isomer of nicotinic acid. The chronic toxicity of isonicotinic acid is slightly higher than that of isonicotinic acid hydrazide ( INH ) .Isonicotinic acid is a moderately basic compound (based on its pKa). Isonicotinic acid is an organic compound with a carboxyl group on a pyridine ring. The carboxyl group for isonicotinic acid is on the 4-position instead of the 3-position for nicotinic acid. It is an isomer of nicotinic acid. Isonicotinic acid is a metabolite of isoniazid.Isonicotinic acid considered to be inactive isomer of nicotinic acid. Isonicotinic acid is a metabolite of pyridine-4-carboxy hydrazide (isonicotinyl hydrazide; isoniazid) a front-line weapon in the battle against tuberculosis. Isonicotinic acid and its derivatives are used in manufacturing pharmaceuticals and agrochemicals.Used in the biological study of differentiation induced by nicotinic acid, nicotinamide and isonicotinic acid in human leukemia cell lines

제조 방법 · 1건

Isonicotinic acid is synthesized by continuous oxidation with 4-methylpyridine as raw material and vanadium pentoxide as catalyst. The purity of the industrial product isonicotinic acid is more than 95%, and the yield of the above method is 70-75%. The consumption of 4-methylpyridine per ton of product is 1070kg.

상·하류 제품 정보

상류 원료

오산화 바나듐Dilute hydrochloric acid

하류 제품

4-Amino-2-chloropyridineN-PHENYLISONICOTINAMIDE메틸-4-피리딘메틸아민2-IODO-ISONICOTINIC ACID2-Chloropyridine-4-carbonyl chloride포클로페뉴론3-Bromoisonicotinic acid2-Chloro-4-pyridinecarboxylic acid이소니아지드2,5-BIS(4-피리딜)-1,3,4-티아디아졸염화이소니코티노일 염산2-SULFANYLISONICOTINIC ACID4-ISOCYANATOPYRIDINE3-BROMO-N-PHENYLPYRIDINE-4-CARBOXAMIDE4-피리딘 메탄올이소니코틴산클로라이드3,4-피리딘디카르복시산Ethyl isonicotinate

추가 설명

정의ChEBI: Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.

관련 반응

399건
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