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二-アミノ酪酸 structure

二-アミノ酪酸

  • CAS:80-60-4
  • MW:103.12000
  • MF:C4H9NO2
 
1. 名前と識別子
1.1 商品名
二-アミノ酪酸
1.2 シノニム
2-azanylbutanoic acid; AABA; a-Aminobutyric Acid; alpha-Amino-n-butyric acid; Butyrine; C2H5CH(NH2)COOH; N-Acetoacetbenzylamine; N-Acetoacetobenzylamine;
1.3 CAS No.
80-60-4
1.4 CID
6657
1.5 EINECS番号
220-616-5; 201-296-6
1.6 分子式
C4H9NO2
1.7 Inchi
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
1.8 InchiKey
QWCKQJZIFLGMSD-UHFFFAOYSA-N
1.9 標準的な SMILES
CCC(C(=O)O)N
1.10 異性体 SMILES
CCC(C(=O)O)N
2. 性質
2.1 可溶性
167.40g/L(25 ºC)
2.2 pKa
2.29(at 25℃)
3. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. 合成路線
80-60-4Total: 1 合成路線
 
2835-81-6
2835-81-6 154 しいれ業者
 
1492-24-6
1492-24-6 251 しいれ業者
 
80-60-4
80-60-4 36 しいれ業者
5. 前駆体と製品
上位製品:
6. 計算化学データ
  • Molecular Weight:103.12000g/mol
  • Molecular Formula:C4H9NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:103.063328530
  • Monoisotopic Mass:103.063328530
  • Complexity:72.1
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count::7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint:AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Toltal 34 しいれ業者 詳細を表示
Tel: Update Time:2024/11/15
Tel: Update Time:2024/06/17
Tel: Update Time:2023/04/17
Tel: Update Time:2018/11/21
Tel: Update Time:2019/02/23
8. 実際の製品情報
 
 
 
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