기본 정보
- 표준 SMILES
Nc1cncc(C(=O)O)c1- InChIKey
BYIORJAACCWFPU-UHFFFAOYSA-N- 분자식
- C6H6N2O2
- 평균 분자량
- 138.12 g/mol
- 단동위원소 질량
- 138.04292743
개요
5-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It is functionally related to a nicotinic acid.
이름 및 식별자
- 우선 이름
- 5-Aminonicotinic Acid
- IUPAC
- 5-aminopyridine-3-carboxylic acid
- 영어명
- 5-Aminonicotinic acid
- 분자식
- C6H6N2O2
- 분자량
- 138.12
이름 및 동의어
5-Aminonicotinic acid24242-19-15-aminopyridine-3-carboxylic acidCHEBI:68578DTXSID70326623RefChem:102001DTXCID60277736625-282-85-Amino-nicotinic acid5-AminonicotinicacidMFCD00129116Oprea1_455519
이름 더 보기
AURORA KA-3032JACS-24242-19-1AKOS BBS-00001362IFLAB-BB F1926-00055-Ammonionicotinate5-Aminonicotinic aciOTAVA-BB BB70175200565-AMINOISOPHTHALICACID
5-AMINO-3-PYRIDINECARBOXYLIC ACIDMLS0010491625-ammoniopyridine-3-carboxylateCHEMBL1491941GEO-00183STK802560PB130295-Aminopyridine-3-carboxylic acid, 97%
데이터베이스 식별자
- CAS
24242-19-1- PubChem CID
- 354316
- DTXSID
DTXSID70326623- ChEMBL
CHEMBL1491941- ChEBI
CHEBI:68578- EC Number
- 625-282-8
- Nikkaji
- J88.240B
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 76.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 138
실험 및 물리화학적 성질
Solubility>20.7 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 녹는점
- 293 °C · 293 °C
- 끓는 점
- 253.51 °C · 253.51°C (rough estimate)
- 밀도
- 1.3471 · 1.3471 (rough estimate)
- 굴절률
- 1.51 · 1.5100 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 산도 계수 (pKa)
- 2.36 · 2.36±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 황금빛 갈색
- BRN
- 115848 · 115848
- InChI
- InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
- InChIKey
- BYIORJAACCWFPU-UHFFFAOYSA-N
- SMILES
- C1=NC=C(N)C=C1C(O)=O
화학적 성질
Off-white Cryst
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
안전 데이터
- wgk
- 3
- HS 번호
- 29333990
- risk_code
- 36/37/38-20/21/22-22
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도5-Aminonicotinic acid is used in the synthesis of coordination polymers, bioluminescent reagents and biological active agents.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: 5-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It is functionally related to a nicotinic acid.
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