CAS 138808-76-1|1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid mesylate|1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2...

General Information

Structure

Molecular Formula

C₂₀H₂₄FN₃O₆S

Molecular Mass

453.4844632

Exact Mass

453.13698472

Charge

InChI

InChI=1S/C19H20FN3O3.CH4O3S/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4)/t11-,12-;/m1./s1

InChIKey

APFDJSVKQNSTKF-MNMPKAIFSA-N

Canonic Smiles

CS(=O)(=O)O.CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

Isomeric Smiles

c1(c(=O)c2c(n(c1)C1CC1)cc(N1[C@H]3C[C@H](N(C3)C)C1)c(c2)F)C(=O)O.S(=O)(=O)(O)C

Calculated Properties

JChem

Acid pKa

5.6469007

H Acceptors

H Donor

LogD (pH = 5.5)

0.5341455

LogD (pH = 7.4)

0.17434801

Log P

0.7120464

Molar Refractivity

95.4709

Polarizability

35.21171

Polar Surface Area

64.09

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid mesylate 1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid

IUPAC name

1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid

Synonyms

1-cyclopropyl-6-fluoro-7-((1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1)MonomethanesulfonateDanofloxacin Mesylate

Names and Identifiers

Registration numbers

PubChem CID

11453793

PubChem SID

162216951

CAS Number

138808-76-1

Registration numbers

Properties

Product Information

Salt Data