CAS 23135-50-4 5-(Carbobenzoxyamino)valeric acid (HCID 3690024)

基本情報

CAS: 23135-50-4
標準SMILES: O=C(O)CCCCNC(=O)OCc1ccccc1
InChIKey: QYYPKLYDFCYGPG-UHFFFAOYSA-N
分子式: C13H17NO4
平均分子量: 251.28 g/mol
単同位体質量: 251.11575802

名称と識別子

優先名称: 5-(Carbobenzoxyamino)valeric acid
IUPAC: 5-(phenylmethoxycarbonylamino)pentanoic acid
現地名: 5-(カルボベンゾキシアミノ)吉草酸
英語名: 5-(Carbobenzoxyamino)valeric acid
分子式: C13H17NO4
分子量: 251.28

名称と別名

5-(Carbobenzoxyamino)valeric AcidRefChem:530889874-734-223135-50-4Z-5-Ava-OH5-(((Benzyloxy)carbonyl)amino)pentanoic acid5-{[(benzyloxy)carbonyl]amino}pentanoic acid5-(benzyloxycarbonylamino)pentanoic acid5-BENZYLOXYCARBONYLAMINO-PENTANOIC ACID5-(phenylmethoxycarbonylamino)pentanoic acid5-(Carbobenzoxyamino)pentanoic AcidMFCD00188458

名称をさらに表示

5-(カルボベンゾキシアミノ)吉草酸5-(カルボベンゾキシアミノ)ペンタン酸N-Cbz-5-アミノペンタン酸N-Cbz-5-アミノ吉草酸5-(ベンジルオキシカルボニルアミノ)ペンタン酸5-{[(ベンジルオキシ)カルボニル]アミノ}ペンタン酸delta-Carbobenzoxyaminovaleric acidN-δ-Carbobenzoxy-δ-aminovaleric acid5-(Carbobenzoxyamino)valeric Acid >5-(Benzyloxycarbonylamino)valeric acidN-Benzyloxycarbonyl-5-aminovaleric Acid5-(phenylmethoxycarbonylamino)pentanoicaci5-(CARBOBENZOXYAMINO)VALERIC ACID, 98+%(T)

Pentanoic acid, 5-[[(phenylmethoxy)carbonyl]amino]-5-(cbz-amino)pentanoic acidN-Cbz-5-aminopentanoic AcidN-Cbz-5-aminovaleric AcidZ-Ape(5)-OH5-(benzyloxycarbonylamino)valeric acidN-5-Carbobenzoxy-5-aminopentanoic acidCbz-5-Ava-OH

データベース識別子

CAS: 23135-50-4
PubChem CID: 3690024
DTXSID: DTXSID00395089
ChEMBL: CHEMBL4977709
EC Number: 874-734-2
Nikkaji: J1.143.118F

物性

構造計算による物性

XLogP: 1.7
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 8
重原子数: 18
形式電荷: 0
複雑度: 262

物理化学的性質

融点: 106 °C · 106 °C
沸点: 459.9 · 459.9±38.0 °C(Predicted)
比重(密度): 1.186 · 1.186±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.72 · 4.72±0.10(Predicted)
外見: 個体
色: オフホワイト
InChI: InChI=1S/C13H17NO4/c15-12(16)8-4-5-9-14-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)(H,15,16)
InChIKey: QYYPKLYDFCYGPG-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCNC(OCC1=CC=CC=C1)=O

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

安全データ

hs_code: 2924190090

化学と産業

応用分野

使用5-(Carbobenzoxyamino)valeric acid is commonly used as a protected building block in peptide synthesis and medicinal chemistry, utilizing the CBZ group to shield the primary amine during reactions.