3D Mol Similar

트랜스 -4- 페닐 -L- 프롤린

: IUPAC이름：(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid; CAS 레지스트리 번호: 96314-26-0; 분자 무게：191.23

견적을 보내다

1. 이름 및 식별자

: 1.1 제품명; 트랜스 -4- 페닐 -L- 프롤린; 1.2 동의어; (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 레지스트리 번호: 96314-26-0

1.4 CID: 12805582

1.5 EINECS 번호: 416-020-1

1.6 분자식: 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 교회법에 의거 한 SMILES: C1C(CNC1C(=O)O)C2=CC=CC=C2

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

2. 속성

2.1 밀도: 1.186

2.2 융해점: >300 °C (decomp)

2.3 비등점: 372.8 °C at 760 mmHg

2.4 굴절 인덱스: 1.562

2.5 번쩍이는 점: 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. 보안 및 처리

3.1 위험 코드: Xn

3.2 R 구문: 43-62

3.3 S 구문: 22-36/37

3.4 위험성 설명: H317

3.5 안전과 위험

위험 코드	Xn
R 구문	43-62
S 구문	22-36/37

4. MSDS 정보

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

모두 보기

5. 합성 선형

96314-26-0Total: 4 합성 선형

3973-63-5 2 공급자

96314-26-0 12 공급자

문헌:
Yakugaku Zasshi, , vol. 79, p. 711,716 Chem.Abstr., , p. 21940
공장: null

99854-36-1

96314-26-0 12 공급자

문헌:
Yakugaku Zasshi, , vol. 79, p. 711,716 Chem.Abstr., , p. 21940
공장: null

99859-73-1

96314-26-0 12 공급자

문헌:
Yakugaku Zasshi, , vol. 79, p. 711,716 Chem.Abstr., , p. 21940
공장: null

모두 보기

6. 전구체 및 제품

업스트림 제품:

64-17-5

3973-63-5

7732-18-5

99859-73-1

99854-36-1

7. 화학 데이터 계산

분자량: 191.23g/mol
분자식: 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. 권장 공급업체

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