| Identification | |
| Name: | Butanoic acid,4-[6-acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)thio]propoxy]-2-propylphenoxy]- |
| Synonyms: | 4-[6-Acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy]-2-propylphenoxy]butyricacid;KCA 757;MN 001;MN 001 (pharmaceutical);Tipelukast;UNII-08379P260O; |
| CAS: | 125961-82-2 |
| Molecular Formula: | C29H38 O7 S |
| Molecular Weight: | 530.67 |
| InChI: | InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33) |
| Molecular Structure: | ![(C29H38O7S) 4-[6-Acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy]-2-propylphenoxy]butyricacid;KCA 757...](https://img1.guidechem.com/chem/e/dict/28/125961-82-2.jpg) |
| Properties | |
| Density: | 1.22 |
| Specification: |
The Tipelukast with cas registry number of 125961-82-2 is also named KCA 757 ; MN 001 . Properties of Tipelukast : (1)XLogP3-AA: 6.5; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 7; (4)Rotatable Bond Count: 17; (5)Tautomer Count: 18; (6)Exact Mass: 530.233824; (7)MonoIsotopic Mass: 530.233824; (8)Topological Polar Surface Area: 135; (9)Heavy Atom Count: 37; (10)Formal Charge: 0; (11)Complexity: 714; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1 . You can still convert the following datas into molecular structure: (1)SMILES: CCCC1=C(C=CC(=C1OCCCC(=O)O)C(=O)C)OCCCSC2=C(C(=C(C=C2)C(=O)C)O)CCC; (2)InChI: InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33) ; (3)InChIKey: KPWYNAGOBXLMSE-UHFFFAOYSA-N. |
| Safety Data | |
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