1-[(벤질옥시)카르보닐]피페리딘-4-카르복실산

1-[(벤질옥시)카르보닐]피페리딘-4-카르복실산 · 1-CBZ-PIPERIDINE-4-CARBOXYLIC ACID · Z-INP-OH · Z-NIP-OH · Z-PIC(4)-OH · Cbz-DL-Inp-OH · BUTTPARK 75\50-27 · RARECHEM AL BE 0487

https://huagongshe.com/ko/chemical/736489

식별자 및 물리적 특성

CAS No.	10314-98-4
분자식	C14H17NO4
평균 분자량	263.29 g/mol
단동위원소 질량	263.11575802 g/mol
SMILES	O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey	URTPNQRAHXRPMP-UHFFFAOYSA-N
PubChem CID	736489
ChEMBL	CHEMBL1428992
EC No.	674-532-2
현지명	1-[(벤질옥시)카르보닐]피페리딘-4-카르복실산

화학 및 물리적 성질

XLogP	1.6
극성 표면적	66.8
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	4
무거운 원자 수	19
형식 전하	0
복잡도	317
녹는점	78 °C
끓는 점	443.9±45.0 °C(Predicted)
밀도	1.265±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,Room Temperature
용해도	메탄올에 용해됨
물리적 상태	powder to crystal
pKa(산도 계수)	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

GHS 분류	WarningH302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute 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 exposureRespiratory 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.
Hazard Classes and Categories	Acute Tox. 4 (16.7%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (83.3%)
관세 코드	29333990
위험 문구(R)	36/37/38-36
위험 표시	Xi
안전 문구(S)	26-36/37/39-37/39
위험 등급	IRRITANT

용도

1-[(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].