Nsc 127755
基本情報
- CAS
31368-48-6- 標準SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1.CCS(=O)(=O)O- InChIKey
JNVLQWBZTYBYKN-UHFFFAOYSA-N- 分子式
- C23H30Cl2FN5O5S2
- 平均分子量
- 610.6 g/mol
- 単同位体質量
- 609.104945
概要
structure given in first source
名称と識別子
- 優先名称
- Nsc 127755
- IUPAC
- 3-chloro-4-[4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride;ethanesulfonic acid
名称と別名
31368-48-6NSC 127755NSC-127755DTXSID50185295Benzenesulfonyl fluoride, 3-chloro-4-(4-(2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl)butyl)-, monoethanesulfonate3-chloro-4-(4-(2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)phenyl)butyl)benzenesulfonyl fluoride cpd with ethanesulfonic acidDTBSFRefChem:854791DTXCID60107786Benzenesulfonyl fluoride, 3-chloro-4-(4-(2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl)butyl)-, monoethanesulfonate (9CI)Dihydrotriazine derivativeNSC127755
名称をさらに表示
Triazine antifolJE8S46E9HB3-chloro-4-[4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride; ethanesulfonic acidCHEMBL1995362NS001235553-CHLORO-4-(4-(2-CHLORO-4-(4,6-DIAMINO-2,2-DIMETHYL-1,3,5-TRIAZIN-1(2H)-YL)PHENYL)BUTYL)-, MONOETHANESULFONATE, BENZENESULFONYL FLUORIDECOMPD. WITH 3-CHLORO-4-(4-(2-CHLORO-4-(4,6-DIAMINO-2,2-DIMETHYL-1,3,5-TRIAZIN-1(2H)-YL)PHENYL)BUTYL)BENZENESULFONYL FLUORIDE (1:1), ETHANESULFONIC ACIDCOMPD. WITH 3-CHLORO-4-(4-(2-CHLORO-4-(4,6-DIAMINO-2,2-DIMETHYL-S-TRIAZIN-1(2H)-YL)PHENYL)BUTYL)BENZENESULFONYL FLUORIDE (1:1), ETHANESULFONIC ACID
データベース識別子
- CAS
31368-48-6- PubChem CID
- 160202
- DTXSID
DTXSID50185295- ChEMBL
CHEMBL1995362- UNII
- JE8S46E9HB
物性
構造計算による物性
- 極性表面積
- 185 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 7
- 回転可能結合数
- 8
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 938
実験および物理化学的性質
Solubility
TFA > 200 (mg/mL)
DMSO 200 (mg/mL)
MeOH 35 (mg/mL)
95% EtOH 9.7 (mg/mL)
H2O 0.09 (mg/mL)
10% DMA 3.3 (mg/mL)
Stability/Shelf LifeBulk: As a bulk chemical kept in a screw - capped vial and stored in a 60 °C oven, the sample appeared stable for at least 30 days (HPLC).
Solution: A saturated solution in 10% aqueous DMA is stable at room temperature for 24 hours (HPLC).
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