3D Mol Similar

3-ヒドロキシピコリン酸

: IUPAC名称：3-hydroxypyridine-2-carboxylic acid; CAS登録番号: 874-24-8; 分子量：139.11

見積りを送ります

1. 名前と識別子

: 1.1 商品名; 3-ヒドロキシピコリン酸; 1.2 同義語; 3-HPA, 3-ヒドロキシピリジン-2-カルボン酸

1.3 CAS登録番号: 874-24-8

1.4 CID: 13401

1.5 EINECS番号: 212-859-0

1.6 分子式: 3-ヒドロキシピコリン酸 (isomer)

1.7 Inchi: InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)

1.8 InchiKey: BRARRAHGNDUELT-UHFFFAOYSA-N

1.9 標準的な SMILES: C1=CC(=C(N=C1)C(=O)O)O

1.10 異性体 SMILES: C1=CC(=C(N=C1)C(=O)O)O

2. 性質

2.1 密度: 1.485

2.2 融点: 208-212℃

2.3 沸騰点: 305

2.4 屈折率: 1.5423 (estimate)

2.5 よび点: 226.6°C

2.6 PSA: 70.42000

2.7 logP: 0.48540

2.8 可溶性: Soluble in water (0.25g in 10ml).

2.9 pKa: 1.14±0.50(Predicted)

3. セキュリティと処理

3.1 ハザードシンボル: Xn

3.2 リスクコード: R20/22;R36/37/38

3.3 危険カテゴリ: IRRITANT

3.4 危険性の説明: H315-H319-H335

3.5 WGKドイツ: 3

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. NMR スペクトル

Mass spectrum (electron ionization)

6. 合成路線

874-24-8Total: 8 合成路線

98-98-6 377 しいれ業者

874-24-8 116 しいれ業者

文献:
Heterocyclic Communications, , vol. 9, # 5 p. 489 - 492
産出: null

1121-25-1 173 しいれ業者

874-24-8 116 しいれ業者

文献:
Chemische Berichte, , vol. 90, p. 758,761
産出: null

1849-55-4 54 しいれ業者

874-24-8 116 しいれ業者

文献:
Chemische Berichte, , vol. 90, p. 758,761
産出: null

すべてを表示

7. 前駆体と製品

上位製品:

98-98-6

1121-60-4

27507-15-9

1462-86-8

76045-30-2

98140-94-4

1121-25-1

1849-55-4

下流製品 :

109-00-2

14764-90-0

107095-98-7

321596-55-8

107095-99-8

24059-83-4

321601-48-3

62733-99-7

117523-29-2

933-90-4

321596-58-1

272-62-8

59718-84-2

5004-83-1

122019-53-8

107096-11-7

107096-03-7

107096-09-3

73406-50-5

52605-89-7

16867-03-1

14623-54-2

13210-29-2

すべてを表示

8. 計算化学データ

分子: 139.1088g/mol
分子式: C₆H₅NO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 139.026943022
Monoisotopic Mass: 139.026943022
Complexity: 137
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 70.4
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACAzBlgQ8jpIIEgCoATT3TASCgCA3YiAI2CG/bNgKJ/bSlbOEcUhl4BHY2Qe4SAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. 質問と答え

What are the characteristics and applications of 3-Hydroxypicolinic acid? Jul 06 2024
Introduction 3-Hydroxypicolinic acid, with the chemical formula C6H5NO3, is a white to off-white crystalline powder. It contains a pyridine ring in its molecular structure, and the nitrogen atom on th..
How can 3-Hydroxypicolinic Acid be synthesized? Jan 12 2024
3-hydroxyl group -2- Pyrimidine, as an important chemical, is widely used in many areas. This article will introduce its specific application in order to present readers' extensive application prospe..
Can you provide a concise synthesis method for 3-Hydroxypicolinic Acid? Jan 12 2024
This article will explore the method of synthesizing 3- hydroxyl group -2- pyridin acid, so that readers will be able to better understand the preparation process of the compound. Background: Pyridin..

10. 推奨ベンダー

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3-Hydroxypicolinic acid