CAS 100361-18-0|1-Cyclopropyl-6-fluoro-7-chloro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid|7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid|7-chloro-1-cyclopropyl...

General Information

Structure

Molecular Formula

C₁₂H₈ClFN₂O₃

Molecular Mass

282.6549232

Exact Mass

282.02074803

Charge

InChI

InChI=1S/C12H8ClFN2O3/c13-10-8(14)3-6-9(17)7(12(18)19)4-16(5-1-2-5)11(6)15-10/h3-5H,1-2H2,(H,18,19)

InChIKey

OXNZWNNMJBOZQO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(n2)Cl)F

Isomeric Smiles

n1(cc(c(=O)c2cc(c(nc12)Cl)F)C(=O)O)C1CC1

Calculated Properties

JChem

Acid pKa

5.4151716

H Acceptors

H Donor

LogD (pH = 5.5)

1.8370228

LogD (pH = 7.4)

0.20529489

Log P

2.1823788

Molar Refractivity

66.7781

Polarizability

24.214628

Polar Surface Area

70.5

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-Cyclopropyl-6-fluoro-7-chloro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic Acid7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid3-Carboxy-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro[1,8]naphthyridine

IUPAC Traditional name

7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

IUPAC name

7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

100361-18-0

PubChem SID

162032846

PubChem CID

11055142