TH-9402Product ingredient for TH-9402 free base
- Name
- TH-9402
- Drug Entry
- TH-9402 free base
- Accession Number
- DBSALT003282
- Structure
Structure for TH-9402 (DBSALT003282)
- Synonyms
- 4,5-DIBROMORHODAMINE 123 / 4,5-DIBROMORHODAMINE METHYL ESTER HYDROCHLORIDE / XANTHYLIUM, 3,6-DIAMINO-4,5-DIBROMO-9-(2-(METHOXYCARBONYL)PHENYL)-, CHLORIDE
- UNII
- RVY229824B
- CAS Number
- 174230-05-8
- Weight
- Average: 538.62
Monoisotopic: 535.913796 - Chemical Formula
- C21H15Br2ClN2O3
- InChI Key
- MUDCDMMNYVJLEB-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H14Br2N2O3.ClH/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23;/h2-9,24H,25H2,1H3;1H
- IUPAC Name
- methyl 2-(6-amino-4,5-dibromo-3-imino-3H-xanthen-9-yl)benzoate hydrochloride
- SMILES
- Cl.COC(=O)C1=C(C=CC=C1)C1=C2C=CC(=N)C(Br)=C2OC2=C1C=CC(N)=C2Br
- External Links
- ChemSpider
- 8134489
- Predicted Properties
Property Value Source logP 4.44 Chemaxon pKa (Strongest Basic) 4.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.4 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 138.61 m3·mol-1 Chemaxon Polarizability 42.93 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon