N-Acetyl-L-proline

HCID 66141CAS 1074-79-9

基本情報

標準SMILES: CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: GNMSLDIYJOSUSW-LURJTMIESA-N
分子式: C7H11NO3
平均分子量: 157.17 g/mol
単同位体質量: 157.07389321

概要

N-acetyl-L-proline is a N-acetyl-L-amino acid, a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine and a L-proline derivative.

名称と識別子

優先名称: N-Acetyl-L-proline
IUPAC: (2S)-1-acetylpyrrolidine-2-carboxylic acid

名称と別名

N-Acetyl-L-proline68-95-11-Acetyl-L-prolineAcetyl prolineL-Proline, 1-acetyl-(2S)-1-acetylpyrrolidine-2-carboxylic acid(S)-1-acetylpyrrolidine-2-carboxylic acidProline, 1-acetyl-, L-(s)-n-acetylprolineCC8XZ138VZ(S)-(-)-N-acetylprolineCHEBI:21560

名称をさらに表示

NSC-280718DTXSID00910312RefChem:552461DTXCID301339360200-698-9Ac-Pro-OHN-AcetylprolineAcetylproline

データベース識別子

CAS: 1074-79-9、68-95-1
PubChem CID: 66141
DTXSID: DTXSID00910312
ChEMBL: CHEMBL1234599、CHEMBL1881755
ChEBI: CHEBI:21560
UNII: CC8XZ138VZ
EC Number: 200-698-9
Nikkaji: J25.970E

物性

構造計算による物性

XLogP: -0.7
極性表面積: 57.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 190

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

CosmeticsCosmetic ingredients (Acetyl Proline) -> CIR (Cosmetic Ingredient Review)

Solubility>23.6 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section · 3 件

136.9 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

128.65 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

133.7 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 1 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 (100%)

毒性情報

Toxicity Summary · 2 件

The panel concluded that the 115 amino acid alkyl amides listed below are safe in the present practices of use and concentration in cosmetics, when formulated to be non-irritating...Acetyl Proline

Safe for use in cosmetics, with qualifications