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5,5'-Dibromo-BAPTA

CAT: 0024-sc-273516Size: 1 gDry Ice: NoHazardous: No
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CAS Number
111248-72-7

Chemical Information

5,5'-dibromo-1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid

5,5'-dibromo-BAPTA is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has a role as a chelator. It is functionally related to a BAPTA.

CAS Number111248-72-7
PubChem CID3081001
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-bromophenoxy]ethoxy]-4-bromo-N-(carboxymethyl)anilino]acetic acid
Molecular FormulaC22H22Br2N2O10
Molecular Weight634.2
XLogP3.6
Topological Polar Surface Area174
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count36
Formal Charge0
Complexity679
SMILES
C1=CC(=C(C=C1Br)OCCOC2=C(C=CC(=C2)Br)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
KCTRRYZOCJDOTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,5'-dibromo-1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid
CAS: 111248-72-7
CID: 3081001
Formula: C22H22Br2N2O10
MW: 634.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.2
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass633.96207
Monoisotopic Mass631.96412
Topological Polar Surface Area174 Ų
Heavy Atom Count36
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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#500045, 5'-Dibromo BAPTA, tetrapotassium salt
HY-1471865,5'-Difluoro BAPTA
HY-D16365-Nitro BAPTA
HY-D16415,5'-Dimethyl BAPTA (tetrapotassium)
GW0175-10mg5,5''-Difluoro BAPTA-AM
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