Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
N-acetyl-D-alanine
N-ACETYL-D-ALANINE · Ac-D-Ala · ACETYL-D-ALANINE · NSC 203819 · Ac-D-Ala-OH · AC-D-ALANINE · N-Ac-D-Ala-OH · N-ACETYL-D-ALA
식별자 및 물리적 특성
| CAS No. | 19436-52-3 |
|---|---|
| 분자식 | C5H9NO3 |
| 평균 분자량 | 131.13 g/mol |
| 단동위원소 질량 | 131.05824315 g/mol |
| SMILES | CC(=O)N[C@H](C)C(=O)O |
| InChIKey | KTHDTJVBEPMMGL-GSVOUGTGSA-N |
| PubChem CID | 132213 |
| ChEMBL | CHEMBL143309 |
| EC No. | 243-066-8 |
| DTXSID | DTXSID101315865 |
화학 및 물리적 성질
| XLogP | -0.9 |
|---|---|
| 극성 표면적 | 66.4 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 132 |
| 녹는점 | 125 °C |
| 끓는 점 | 369.7±25.0 °C(Predicted) |
| 밀도 | 1.170 |
| 저장 조건 | -20°C |
| 용해도 | Soluble in water or 1% acetic acid |
| pKa(산도 계수) | 3.69±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | White to off-white |
| 용해도 | 물에 약간 용해됩니다. |
| InChI | 1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1 |
| InChIKey | KTHDTJVBEPMMGL-VKHMYHEASA-N |
| SMILES | C[C@@H](NC(C)=O)C(O)=O |
| LogP(분배 계수) | -1.638 (est) |
화학적 성질
White crystal powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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.Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).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 | Skin Irrit. 2 (50%)Eye Irrit. 2A (50%)STOT SE 3 (50%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2922498590 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
N-Acetyl-D-alanine may be used with other D-aminoacylated amino acids as a substrate for the identification, differentiation and characterization of D-aminoacylase(s)/amidohydrolase(s). N-acetyl-D-alanine may be used to study aglycon pocket specific binding on vancomycin.