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(S)-2-[4-[メチル[(2,4-ジアミノプテリジン-6-イル)メチル]アミノ]-3,5-ジクロロベンゾイルアミノ]ペンタン二酸
3',5'-ジクロロアミノプテリン · N-[3,5-ジクロロ-4-[[(2,4-ジアミノ-6-プテリジニル)メチル]メチルアミノ]ベンゾイル]-L-グルタミン酸 · 3',5'-ジクロロメトトレキサート · N-[3,5-ジクロロ-4-[[(2,4-ジアミノプテリジン-6-イル)メチル]メチルアミノ]ベンゾイル]-L-グルタミン酸 · N-[3,5-ジクロロ-4-[(2,4-ジアミノ-6-プテリジニルメチル)(メチル)アミノ]ベンゾイル]-L-グルタミン酸 · ジクロロメトトレキサート · (S)-2-[4-[メチル[(2,4-ジアミノプテリジン-6-イル)メチル]アミノ]-3,5-ジクロロベンゾイルアミノ]ペンタン二酸 · (2S)-2-[(3,5-ジクロロ-4-{[(2,4-ジアミノプテリジン-6-イル)メチル](メチル)アミノ}フェニル)ホルムアミド]ペンタン二酸
![(S)-2-[4-[メチル[(2,4-ジアミノプテリジン-6-イル)メチル]アミノ]-3,5-ジクロロベンゾイルアミノ]ペンタン二酸 の分子構造式](/img/chemical/10713.png)
識別子と物理属性
| CAS No. | 528-74-5 |
|---|---|
| 分子式 | C20H20Cl2N8O5 |
| 平均分子量 | 523.3 g/mol |
| 単同位体質量 | 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 |
| 現地名 | (S)-2-[4-[メチル[(2,4-ジアミノプテリジン-6-イル)メチル]アミノ]-3,5-ジクロロベンゾイルアミノ]ペンタン二酸 |
化学・物理的性質
| XLogP | -0.1 |
|---|---|
| 極性表面積 | 211 |
| 水素結合供与体数 | 5 |
| 水素結合受容体数 | 12 |
| 回転可能結合数 | 9 |
| 重原子数 | 35 |
| 形式電荷 | 0 |
| 複雑度 | 770 |
| LogP（分配係数） | 0.33 |
| 溶解度 | less than 1 mg/mL at 72 °F (NTP, 1992) |
| Physical Description | Dichloromethotrexate appears as light yellow or yellow powder. (NTP, 1992) |
| 密度 | 1.9183 (rough estimate) |
| 屈折率 | 1.7350 (estimate) |
| pKa（酸解離定数） | 3.44±0.10(Predicted) |
| EPAの化学物質情報 | 3',5'-Dichloromethotrexate (528-74-5) |
安全性と法規制
| 火災危険 | Flash point data for this compound are not available. It is probably combustible. (NTP, 1992) |
|---|---|
| 健康有害性 | ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992) |
| 反応性グループ | Acids, Carboxylic |
| Air and Water Reactions | Insoluble in water. |
| 消火 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | 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. |
| 非火災時の漏出対応 | 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) |
| 毒性 | LD50 intraperitoneal in mouse: 655mg/kg |
用途
一般的な説明
Light yellow or yellow powder.