기본 정보
- 표준 SMILES
NC(=O)c1ccncc1- InChIKey
VFQXVTODMYMSMJ-UHFFFAOYSA-N- 분자식
- C6H6N2O
- 평균 분자량
- 122.12 g/mol
- 단동위원소 질량
- 122.04801282
이름 및 식별자
- 우선 이름
- Isonicotinamide
- IUPAC
- pyridine-4-carboxamide
- 현지명
- 이소니코틴아마이드
- 영어명
- Isonicotinamide
- 분자식
- C6H6N2O
- 분자량
- 122.12
이름 및 동의어
Isonicotinamide1453-82-3pyridine-4-carboxamide4-PYRIDINECARBOXAMIDE4-CarbamoylpyridineIsonicotinic acid amideIsonicotineamideisoniacinamideDTXSID30207564H3BH6YX9QNSC-82353DTXCID50756
이름 더 보기
이소니코틴아마이드이소니코틴아미드아이소나이아신아마이드아이소니코틴아마이드NSC 82353IsonicotimideAURORA KA-3066Isonicotinamid4-AMidopyridineIsonicoitnamideIsonicotinamide99%
CHEBI:6031RefChem:149581215-926-2Pyridine-4-carboxylic acid amideMFCD00006432.gamma.-PyridinecarboxamideISNgamma-Pyridinecarboxamide
데이터베이스 식별자
- CAS
1453-82-3- PubChem CID
- 15074
- DTXSID
DTXSID3020756- ChEMBL
CHEMBL271717- ChEBI
CHEBI:6031- UNII
- 4H3BH6YX9Q
- EC Number
- 215-926-2
- Nikkaji
- J68.789H
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 56 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 108
실험 및 물리화학적 성질
Vapor Pressure0.00042 [mmHg]
Physical DescriptionWhite powder; [Acros Organics MSDS]
Kovats Retention Index
1408
2894
물리화학적 성질
- 녹는점
- 155 · 155-157 °C(lit.)
- 끓는 점
- 227.52 °C · 227.52°C (rough estimate)
- 밀도
- 1.2236 · 1.2236 (rough estimate)
- 굴절률
- 1.535 · 1.5350 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1 · pK1: 3.61(+1) (20°C)
- 색상
- 흰색에서 황백색까지
- 수용성
- 191.7 g/L · 191.7g/L(37℃)
- BRN
- 2173 · 2173
- 화장품 원료 기능
- 피부 컨디셔닝
- InChI
- 1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
- InChIKey
- VFQXVTODMYMSMJ-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccncc1
- LogP
- -0.28 · -0.28
- NIST
- 4 · 4-Pyridinecarboxamide(1453-82-3)
- EPA
- Isonicotinamide (1453-82-3)
화학적 성질
white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222
4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Acros Organics MSDS] See Nicotinamide.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (98%)
규제 정보
Regulatory Information
Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222
4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NR9500000
- HS 번호
- 29333999
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information4-Pyridinecarboxamide: ACTIVE
응용 분야
용도Isonicotinamide is an isomeric analogue of nicotinamide and a metabolite of isonicotinic thioamide. Isonicotinamide strongly inducde apoptosis in human acute myelomonocytic leukemia cells, HL-60.
제조 방법
synthesis of isonicotinamide: In 6g tert-amyl alcohol, add 100mg ferric oxide, 100mg cobalt tetroxide and 100mg manganese dioxide (mass percentage in the mixture: 4.6%), 60mg 4-cyanopyridine (mass percentage in the mixture: 0.91%), 200uL Water (mass percentage in the mixture: 3.0%), mix well; react at 80°C for 24 hours, the conversion rate of 4-cyanopyridine is 99.0%, and the selectivity of the corresponding Isonicotinamide is 99.0%.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: Isonicotinamide is a pyridinecarboxamide that is the monocarboxylic acid amide derivative of isonicotinic acid. It derives from an isonicotinic acid.
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