Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
디클로로메토트렉세이트
디클로로메토트렉세이트 · NSC-29630 · NSC 29630 · Aids006949 · NCI-C-04875 · Aids-006949 · 3988-B-129-4 · Dichloromethotrexate
식별자 및 물리적 특성
| CAS No. | 528-74-5 |
|---|---|
| 분자식 | C20H20Cl2N8O5 |
| 평균 분자량 | 523.3 g/mol |
| 단동위원소 질량 | 522.0933712 g/mol |
| SMILES | CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl |
| InChIKey | MCEHFIXEKNKSRW-LBPRGKRZSA-N |
| PubChem CID | 10713 |
| ChEMBL | CHEMBL3137680 |
| DTXSID | DTXSID3024996 |
| 현지명 | 디클로로메토트렉세이트 |
화학 및 물리적 성질
| XLogP | -0.1 |
|---|---|
| 극성 표면적 | 211 |
| 수소 결합 공여자 수 | 5 |
| 수소 결합 수용자 수 | 12 |
| 회전 가능 결합 수 | 9 |
| 무거운 원자 수 | 35 |
| 형식 전하 | 0 |
| 복잡도 | 770 |
| LogP(분배 계수) | 0.33 |
| 용해도 | less than 1 mg/mL at 72 °F (NTP, 1992) |
| Physical Description | Dichloromethotrexate appears as light yellow or yellow powder. (NTP, 1992) |
| 밀도 | 1.9183 (rough estimate) |
| 굴절률 | 1.7350 (estimate) |
| pKa(산도 계수) | 3.44±0.10(Predicted) |
| EPA | 3',5'-Dichloromethotrexate (528-74-5) |
안전 및 규제
| 화재 위험 | Flash point data for this compound are not available. It is probably combustible. (NTP, 1992) |
|---|---|
| 건강 유해성 | ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992) |
| 반응성 그룹 | Acids, Carboxylic |
| Air and Water Reactions | Insoluble in water. |
| 소화 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 비화재 누출 대응 | SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then dampen the solid spill material with toluene, then transfer the dampened material to a suitable container. Use absorbent paper dampened with toluene to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash all contaminated surfaces with toluene followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992) |
| 독성 | LD50 intraperitoneal in mouse: 655mg/kg |
용도
일반 설명
Light yellow or yellow powder.