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62669-77-6 molecular structure
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2-[6-(methylamino)-3-(methylimino)-3H-xanthen-9-yl]benzoic acid; perchloric acid

ChemBase ID: 156087
Molecular Formular: C22H19ClN2O7
Molecular Mass: 458.84846
Monoisotopic Mass: 458.08807864
SMILES and InChIs

SMILES:
CNc1ccc2c(c1)oc1c/c(=N/C)/ccc1c2c1ccccc1C(=O)O.O[Cl](=O)(=O)=O
Canonical SMILES:
O[Cl](=O)(=O)=O.CNc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)cc/c(=N\C)/c1
InChI:
InChI=1S/C22H18N2O3.ClHO4/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26;2-1(3,4)5/h3-12,23H,1-2H3,(H,25,26);(H,2,3,4,5)
InChIKey:
PGRMUEVKABEERE-UHFFFAOYSA-N

Cite this record

CBID:156087 http://www.chembase.cn/molecule-156087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-(methylamino)-3-(methylimino)-3H-xanthen-9-yl]benzoic acid; perchloric acid
IUPAC Traditional name
2-[3-(methylamino)-6-(methylimino)xanthen-9-yl]benzoic acid; perchloric acid
Synonyms
Rhodamine 116 perchlorate
CAS Number
62669-77-6
EC Number
263-689-9
MDL Number
MFCD00051406
PubChem SID
162250225
24888132
PubChem CID
16218579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
83696 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1416674  H Acceptors
H Donor LogD (pH = 5.5) 0.46331495 
LogD (pH = 7.4) -0.04843895  Log P 0.45929873 
Molar Refractivity 118.5793 cm3 Polarizability 39.24067 Å3
Polar Surface Area 70.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 516 nm; λem 540 nm in ethanol expand Show data source
RTECS
ZE0550000 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
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C22H18N2O3 · HClO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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