3D Mol Similar

トランス-4-フェニル-L-プロリン

: IUPAC名称：(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid; CAS登録番号: 96314-26-0; 分子量：191.23

見積りを送ります

1. 名前と識別子

: 1.1 商品名; トランス-4-フェニル-L-プロリン; 1.2 同義語; (4S)-4-Phenyl-L-prolinetrans-4-Phenyl-L-proline(2S,4S)-4-phenylpyrrolidine-2-carboxylic acidtrans-4-Phenyl-L-proline, (2S,4S)-2-Carboxy-4-phenylpyrrolidineTRANS-4-PHENYL-L-PROLINE(RS20013976)

1.3 CAS登録番号: 96314-26-0

1.4 CID: 12805582

1.5 EINECS番号: 416-020-1

1.6 分子式: C11H13NO2 (isomer)

1.7 Inchi: InChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1

1.8 InchiKey: JHHOFXBPLJDHOR-ZJUUUORDSA-N

1.9 標準的な SMILES: C1C(CNC1C(=O)O)C2=CC=CC=C2

1.10 異性体 SMILES: C1[C@H](CN[C@@H]1C(=O)O)C2=CC=CC=C2

2. 性質

2.1 密度: 1.186

2.2 融点: >300 °C (decomp)

2.3 沸騰点: 372.8 °C at 760 mmHg

2.4 屈折率: 1.562

2.5 よび点: 372.8 °C at 760 mmHg

2.6 PSA: 49.33000

2.7 logP: 1.54550

2.8 pKa: 2.25±0.40(Predicted)

3. セキュリティと処理

3.1 ハザードコード: Xn

3.2 Rフレーズ: 43-62

3.3 Sフレーズ: 22-36/37

3.4 危険性の説明: H317

3.5 安全と危険

ハザードコード	Xn
Rフレーズ	43-62
Sフレーズ	22-36/37

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

すべてを表示

5. 合成路線

96314-26-0Total: 4 合成路線

3973-63-5 2 しいれ業者

96314-26-0 12 しいれ業者

文献:
Yakugaku Zasshi, , vol. 79, p. 711,716 Chem.Abstr., , p. 21940
産出: null

99854-36-1

96314-26-0 12 しいれ業者

文献:
Yakugaku Zasshi, , vol. 79, p. 711,716 Chem.Abstr., , p. 21940
産出: null

99859-73-1

96314-26-0 12 しいれ業者

文献:
Yakugaku Zasshi, , vol. 79, p. 711,716 Chem.Abstr., , p. 21940
産出: null

すべてを表示

6. 前駆体と製品

上位製品:

64-17-5

3973-63-5

7732-18-5

99859-73-1

99854-36-1

7. 計算化学データ

分子: 191.23g/mol
分子式: C₁₁H₁₃NO₂
Compound Is Canonicalized: True
XLogP3-AA: -1
Exact Mass: 191.094628657
Monoisotopic Mass: 191.094628657
Complexity: 211
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 49.3
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 2
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: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjBmAQwCILAAgCIAiDSCAACAAAgAAAIiIGIAIgKIDKAkTGEYAAkkACYiAeY2fCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. 推奨ベンダー

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