Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
HCID 26328생성일: 2026년 11월 3일
1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidinyl)-1-nitrosourea
PCNU · 1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidyl)-1-nitrosourea
https://huagongshe.com/ko/chemical/26328
식별자 및 물리적 특성
| CAS No. | 13909-02-9 |
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| 분자식 | C8H11ClN4O4 |
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| 평균 분자량 | 262.65 g/mol |
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| 단동위원소 질량 | 262.0468825 g/mol |
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| SMILES | O=NN(CCCl)C(=O)NC1CCC(=O)NC1=O |
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| InChIKey | KHWIRCOLWPNBJP-UHFFFAOYSA-N |
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| PubChem CID | 26328 |
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| ChEMBL | CHEMBL12200 |
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| DTXSID | DTXSID10864453 |
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화학 및 물리적 성질
| XLogP | 0.4 |
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| 극성 표면적 | 108 |
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| 수소 결합 공여자 수 | 2 |
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| 수소 결합 수용자 수 | 5 |
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| 회전 가능 결합 수 | 3 |
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| 무거운 원자 수 | 17 |
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| 형식 전하 | 0 |
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| 복잡도 | 348 |
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| LogP(분배 계수) | 0.37 |
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| 용해도 | Water < 1 (mg/mL)Water pH 4 < 1 (mg/mL)Water pH 9 2-3 (mg/mL)10% EtOH < 1 (mg/mL)95% EtOH 2-3 (mg/mL)McOH 3-4 (mg/mL) |
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| Stability/Shelf Life | Bulk: A sample stored at 60° C for 10 days decomposed 18% (UV). The compound was found to be stable in bulk form at room temperature exposed to lab light through 60 days (UV, TLC and ionic chloride). For long -term storage the bulk compound should be protected from moisture and stored at -15° C.
Solution: The compound dissolved in 3% methanol/ water decomposed 4% in one hour, 6.5% in three hours 15% in six hours, and 38% in 24 hours (UV). There was no formation of ionic chloride during the 24 hours. Solutions should be prepared immediately before use. |
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| 밀도 | 1.8525 (rough estimate) |
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| 굴절률 | 1.6000 (estimate) |
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안전 및 규제
| Toxicity Data | Mouse(po): LD50 35700 lug/kgMouse(iv): LD50 22 mg/kgDog(iv): LDLo, 3 mg/kgMonkey(iv): LDLo 10 mg/kg |
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