TH-9402 free base

Synopsis, Chemistry

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Also known as: 934qhk1ook, 1373958-68-9, Methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate, Unii-934qhk1ook, Schembl2730919, 4,5 dibromorhodamine methyl ester

Molecular Formula

C₂₁H₁₄Br₂N₂O₃

Molecular Weight

502.2 g/mol

InChI Key

QDBPSMVYZMGGGG-UHFFFAOYSA-N

FDA UNII

934QHK1OOK

1 2D Structure

TH-9402 free base

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate

2.1.2 InChI

InChI=1S/C21H14Br2N2O3/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

2.1.3 InChI Key

QDBPSMVYZMGGGG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4Br)N)Br

2.2 Other Identifiers

2.2.1 UNII

934QHK1OOK

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4,5-dibromorhodamine Methyl Ester

2. Dibr-rh-me

2.3.2 Depositor-Supplied Synonyms

1. 934qhk1ook

2. 1373958-68-9

3. Methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate

4. Unii-934qhk1ook

5. Schembl2730919

6. 4,5 Dibromorhodamine Methyl Ester

7. 4,5-dibromorhodamine Methyl Ester

8. 4,5-dibromorhodamine 123 Free Base

9. Q27271555

10. Benzoic Acid, 2-(6-amino-4,5-dibromo-3-imino-3h-xanthen-9-yl)-, Methyl Ester

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₄Br₂N₂O₃
Molecular Weight	502.2 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	501.93507 g/mol
Monoisotopic Mass	499.93712 g/mol
Topological Polar Surface Area	85.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	789
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1