1-Carbobenzoxy-4-piperidinecarboxylic Acid (HCID 736489)

名称と識別子

優先名称: 1-Carbobenzoxy-4-piperidinecarboxylic Acid
IUPAC: 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
現地名: 1-カルボベンゾキシ-4-ピペリジンカルボン酸
英語名: 1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid
分子式: C14H17NO4
分子量: 263.29

名称と別名

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

名称をさらに表示

1-[(ベンジルオキシ)カルボニル]ピペリジン-4-カルボン酸1-カルボベンゾキシ-4-ピペリジンカルボン酸1-Cbz-4-ピペリジンカルボン酸1-Cbz-イソニペコチン酸1-カルボベンゾキシイソニペコチン酸1‐[(ベンジルオキシ)カルボニル]ピペリジン‐4‐カルボン酸1-ベンジルオキシカルボニルピペリジン-3-カルボン酸1-(ベンジルオキシカルボニル)ピペリジン-4-カルボン酸Z-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

データベース識別子

CAS: 10314-98-4
PubChem CID: 736489
ChEMBL: CHEMBL1428992
EC Number: 674-532-2
Nikkaji: J2.484.793D

物性

構造計算による物性

XLogP: 1.6
極性表面積: 66.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 317

物理化学的性質

融点: 78 °C · 78 °C
沸点: 443.9 · 443.9±45.0 °C(Predicted)
比重(密度): 1.265 · 1.265±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.55 · 4.55±0.20(Predicted)
色: White to Almost white
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
CAS データベース: 10314 · 10314-98-4(CAS DataBase Reference)

化学的性質

化学的特性Whtie powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

hs_code: 29333990
risk_code: 36/37/38-36
hazard_code: Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用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].