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91809-67-5 molecular structure
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4-carboxy-2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]benzoate

ChemBase ID: 155948
Molecular Formular: C25H22N2O5
Molecular Mass: 430.45258
Monoisotopic Mass: 430.15287181
SMILES and InChIs

SMILES:
CN(C)c1ccc2c(c1)oc1cc(=[N+](C)C)ccc1c2c1cc(ccc1C(=O)[O-])C(=O)O
Canonical SMILES:
[O-]C(=O)c1ccc(cc1c1c2ccc(=[N+](C)C)cc2oc2c1ccc(c2)N(C)C)C(=O)O
InChI:
InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)20-11-14(24(28)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)
InChIKey:
COCMHKNAGZHBDZ-UHFFFAOYSA-N

Cite this record

CBID:155948 http://www.chembase.cn/molecule-155948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-carboxy-2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]benzoate
IUPAC Traditional name
4-carboxy-2-[3-(dimethylamino)-6-(dimethyliminio)xanthen-9-yl]benzoate
Synonyms
6-TAMRA
6-Carboxytetramethylrhodamine
CAS Number
91809-67-5
MDL Number
MFCD00467559
PubChem SID
24879252
162250086
PubChem CID
2762604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
55222 external link Add to cart Please log in.
Data Source Data ID
PubChem 2762604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8407457  H Acceptors
H Donor LogD (pH = 5.5) -0.6117175 
LogD (pH = 7.4) -2.3560724  Log P -0.20115152 
Molar Refractivity 157.019 cm3 Polarizability 45.457 Å3
Polar Surface Area 92.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
methanol: soluble expand Show data source
Fluorescence
λex 543 nm; λem 575 nm in 0.1 M Tris pH 8.0 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥90% (HPLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Description
single isomer expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C25H22N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 55222 external link
Application
The corresponding succinimidyl ester is a single isomer fluorophore most commonly used in automated DNA sequencing.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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