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기본 정보
- CAS
103201-78-1- 표준 SMILES
O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1- InChIKey
XRZWVSXEDRYQGC-ZJUUUORDSA-N- 분자식
- C11H19NO2
- 평균 분자량
- 197.27 g/mol
- 단동위원소 질량
- 197.14157885
이름 및 식별자
- 우선 이름
- (4S)-4-cyclohexyl-L-proline
- IUPAC
- (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
- 영어명
- trans-4-Cyclohexyl-L-proline
- 분자식
- C11H19NO2
- 분자량
- 197.27
이름 및 동의어
103201-78-1(4S)-4-cyclohexyl-L-prolineEC 600-406-3RefChem:403425600-406-3trans-4-Cyclohexyl-L-proline(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid130092-20-5H-Chpro-OHL-Proline, 4-cyclohexyl-, (4S)-MFCD08061929(2S,4S)-4-Cyclohexyl-pyrrolidine-2-carboxylic acid
이름 더 보기
EstreptoquinasaFosinopril Intermediate 24(S)-Cyclohexyl-L-prolinerans-4-Cyclohexyl-L-prolineH-trans-4-Cyclohexyl-Pro-OH(4S)- 4-cyclohexyl-L-Proline
trans-4-cyclohexylpyrrolidine-2-carboxylic acidSCHEMBL2238814CHEMBL4091905(trans)-4-Cyclohexyl-L-prolineDTXSID70431160XRZWVSXEDRYQGC-ZJUUUORDSA-NDEA20178AC8034
데이터베이스 식별자
- CAS
103201-78-1- PubChem CID
- 9815559
- DTXSID
DTXSID70431160- ChEMBL
CHEMBL4091905- EC Number
- 600-406-3
- Nikkaji
- J1.756.714D
물성
구조 계산 물성보충 중
- XLogP
- 0.3
- 극성 표면적
- 49.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 211
물리화학적 성질
- 녹는점
- 260 · 260-262 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
- 끓는 점
- 343.9 · 343.9±35.0 °C(Predicted)
- 밀도
- 1.113 · 1.113±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 산도 계수 (pKa)
- 2.35 · 2.35±0.40(Predicted)
- InChI
- InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
- InChIKey
- XRZWVSXEDRYQGC-ZJUUUORDSA-N
- SMILES
- C(O)(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 2 notifications provided by 3 of 4 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationStatus: Active Update: 24-02-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1334
Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (25%)；Skin Sens. 1 (50%)；Eye Irrit. 2A (25%)；STOT SE 3 (25%)；Repr. 2 (50%)
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