CAS 530-79-0|NAPHTHOL AS-BI PHOSPHATE|disodium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate|dipotassium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate|7-Bromo-3-h...

General Information

Structure

Molecular Formula

C₁₈H₁₃BrNNa₂O₆P

Molecular Mass

496.156221

Exact Mass

494.94592433

Charge

InChI

InChI=1S/C18H15BrNO6P.2Na/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24;;/h2-10H,1H3,(H,20,21)(H2,22,23,24);;/q;2*+1/p-2

InChIKey

HESHHBAVKCAKQF-UHFFFAOYSA-L

Canonic Smiles

COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)([O-])[O-]

Calculated Properties

JChem

Acid pKa

1.7435911

H Acceptors

H Donor

LogD (pH = 5.5)

1.3238173

LogD (pH = 7.4)

0.57248515

Log P

3.7082582

Molar Refractivity

102.7381

Polarizability

40.43724

Polar Surface Area

110.75

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

NAPHTHOL AS-BI PHOSPHATE7-Bromo-3-hydroxy-2-naphth-o-anisidide Phosphate Disodium Salt7-Bromo-N-(2-methoxyphenyl)-3-(phosphonooxy)-2-naphthalenecarboxamide Disodium SaltNaphthol AS-BI Phosphate Disodium Salt

IUPAC name

disodium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate

IUPAC Traditional name

dipotassium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate disodium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate

Names and Identifiers

Registration numbers

PubChem SID

162105918

PubChem CID

216275

CAS Number

530-79-0