3-Pyridinecarboxaldehyde - ≥98% , CAS No.500-22-1

CAS: 500-22-1 Cat. No.: P106877 분자식: C₆H₅NO 분자량: 107.11 Beilstein Registry Number: 105343 EC 번호: 207-900-4

GRADE & PURITY ≥98%

Synonyms

3-Pyridinecarboxaldehyde, 98% | CGA300407 MB 10 | FT-0600445 | pyridine-3 carbaldehyde | 3-Pyridine carboxaldehyde | FT-0674183 | pyridin-3-aldehyde | pyridine-3 -carboxaldehyde | 3-pyridine carbaldehyde | beta-Pyridinecarbonaldehyde | Pyridine-3-carboxal

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

3-Pyridinecarboxaldehyde, 98% | CGA300407 MB 10 | FT-0600445 | pyridine-3 carbaldehyde | 3-Pyridine carboxaldehyde | FT-0674183 | pyridin-3-aldehyde | pyridine-3 -carboxaldehyde | 3-pyridine carbaldehyde | beta-Pyridinecarbonaldehyde | Pyridine-3-carboxal

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 508812920
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508812920
• 정식 스마일: C1=CC(=CN=C1)C=O
• IUPAC Name: pyridine-3-carbaldehyde
• InChIKey: QJZUKDFHGGYHMC-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
• 이성체 SMILES: C1=CC(=CN=C1)C=O
• WGK 독일: 3
• RTECS: QS2980000
• UN 번호: 1989
• 포장 그룹: III
• 분자량: 107.11
• Beilstein: 105343
• Reaxy-Rn: 105343
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105343&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridine carboxaldehydes
• Alternative Parents: Aryl-aldehydes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridine carboxaldehyde - Aryl-aldehyde - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AOX1 Tchem Aldehyde oxidase (429 Activities)

Discover Target: AOX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Staphylococcus aureus (210822 Activities)

Explore this target

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Meloidogyne incognita (862 Activities)

Explore this target

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norA Quinolone resistance protein norA (2171 Activities)

Discover Target: norA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 감도: Heat, Light & Air sensitive.
• 굴절률: 1.548-1.55
• 발화점(°F): 95 °F
• 발화점(°C): 84℃
• 끓는점(°C): 95-97°C
• 분자량: 107.110 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 107.037 Da
• Monoisotopic Mass: 107.037 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 82.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Shichao Xu, Xiaojing Zeng, Songlin Dai, Jing Wang, Yuxiang Chen, Jie Song, Yunfei Shi, Xian Cheng, Shengliang Liao, Zhendong Zhao.  (2020)  Turpentine Derived Secondary Amines for Sustainable Crop Protection: Synthesis, Activity Evaluation and QSAR Study.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32975941] [10.1021/acs.jafc.0c01909]

2. Qing Li, Lishushi Qiu, Wenqiang Tan, Guodong Gu, Zhanyong Guo.  (2017)  Novel 1,2,3-triazolium-functionalized inulin derivatives: synthesis, free radical-scavenging activity, and antifungal activity.  RSC Advances,  7  (67): (42225-42232).  [PMID:] [10.1039/C7RA08244D]

3. Gang Liu, Mingdi Yang, Lianke Wang, Jun Zheng, Hongping Zhou, Jieying Wu, Yupeng Tian.  (2014)  Schiff base derivatives containing heterocycles with aggregation-induced emission and recognition ability.  Journal of Materials Chemistry C,  2  (15): (2684-2691).  [PMID:] [10.1039/C3TC32591A]

4. Yan Zhang, Xiaolong Xie, Song Zhao, Rui Jiang, Wenjing Qi, Lianzhe Hu.  (2025)  Detection of dissolved Ammonia and trinitrophenol using hydrogel tags doped with pyridine-functionalized AIEgens: A strategy for mitigating ammonium picrate hazards in explosive disposal.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:41412042] [10.1016/j.saa.2025.127345]