1-[(벤질옥시)카르보닐]피페리딘-4-카르복실산
1-Carbobenzoxy-4-piperidinecarboxylic Acid
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기본 정보
- CAS
10314-98-4- 표준 SMILES
O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1- InChIKey
URTPNQRAHXRPMP-UHFFFAOYSA-N- 분자식
- C14H17NO4
- 평균 분자량
- 263.29 g/mol
- 단동위원소 질량
- 263.11575802
이름 및 식별자
- 우선 이름
- 1-Carbobenzoxy-4-piperidinecarboxylic Acid
- IUPAC
- 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
- 현지명
- 1-[(벤질옥시)카르보닐]피페리딘-4-카르복실산
- 영어명
- 1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid
- 분자식
- C14H17NO4
- 분자량
- 263.29
이름 및 동의어
1-Carbobenzoxy-4-piperidinecarboxylic AcidRefChem:431138674-532-210314-98-41-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acidN-Cbz-4-piperidinecarboxylic acid1-((benzyloxy)carbonyl)piperidine-4-carboxylic acid1-cbz-piperidine-4-carboxylic acid1-CBZ-4-piperidinecarboxylic acid1-Benzyloxycarbonylpiperidine-4-carboxylic acidMFCD015687591-(Benzyloxycarbonyl)piperidine-4-carboxylic acid
이름 더 보기
1-[(벤질옥시)카르보닐]피페리딘-4-카르복실산Z-INP-OHZ-NIP-OHZ-PIC(4)-OHCbz-DL-Inp-OHBUTTPARK 75\50-27RARECHEM AL BE 0487TIMTEC-BB SBB003079Z-ISONIPECOTIC ACIDN-CBZ-ISONIPECOTIC ACID
1-[(benzyloxy)carbonyl]-4-piperidinecarboxylic acidpiperidine-1,4-dicarboxylic acid monobenzyl ester1-phenylmethoxycarbonylpiperidine-4-carboxylic acid1-Carbobenzoxyisonipecotic Acid1-(benzyloxycarbonyl)isonipecotic acidC2563Piperidine-1,4-dicarboxylic acid benzyl ester1-[(benzyloxy)carbonyl]-4-piperidine carboxylic acid
데이터베이스 식별자
- CAS
10314-98-4- PubChem CID
- 736489
- ChEMBL
CHEMBL1428992- EC Number
- 674-532-2
- Nikkaji
- J2.484.793D
물성
구조 계산 물성보충 중
- XLogP
- 1.6
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 317
물리화학적 성질
- 녹는점
- 78 °C · 78 °C
- 끓는 점
- 443.9 · 443.9±45.0 °C(Predicted)
- 밀도
- 1.265 · 1.265±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 4.55 · 4.55±0.20(Predicted)
- 색상
- 흰색에서 거의 흰색
- InChI
- InChI=1S/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
- InChIKey
- URTPNQRAHXRPMP-UHFFFAOYSA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCC(C(O)=O)CC1
화학적 성질
Whtie powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Acute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (16.7%)；STOT SE 3 (83.3%)
안전 데이터
- HS 번호
- 29333990
- risk_code
- 36/37/38-36
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37/39
- 위험 등급
- IRRITANT
화학 및 산업
응용 분야
용도1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid serves as a precursor for synthesizing benzyl 4-{[(2-cyano-4,5-dimethoxyphenyl)amino]carbonyl}piperidine-1-carboxylate via reaction with 2-amino-4,5-dimethoxybenzonitrile, where the acid is first treated with oxalyl chloride and DMF in dichloromethane to form an intermediate[1].
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