CAS 65673-63-4|ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate|ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate|ethyl 2-amino-6-bromo-4...

General Information

Structure

Molecular Formula

C₁₇H₁₇BrN₂O₅

Molecular Mass

409.23128

Exact Mass

408.03208365

Charge

InChI

InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3

InChIKey

SXJDCULZDFWMJC-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C(C1C(=C(N)Oc2c1cc(Br)cc2)C(=O)OCC)C#N

Isomeric Smiles

C1(=C(Oc2c(C1C(C(=O)OCC)C#N)cc(cc2)Br)N)C(=O)OCC

Calculated Properties

JChem

Acid pKa

5.723133

H Acceptors

H Donor

LogD (pH = 5.5)

2.3950248

LogD (pH = 7.4)

1.1031803

Log P

2.5994291

Molar Refractivity

102.2043

Polarizability

35.767746

Polar Surface Area

111.64

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

IUPAC name

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

Synonyms

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate2-Amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetic acid ethyl esterHA 14-1Ethyl [2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)]-4H-chromene-3-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties