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Pharmaceutical impurity

Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound)

Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound) is listed in the pharmaceutical impurity collection under CAS 103222-12-4. Its represented structure has formula C15H16FN3O3 and a calculated molecular weight of 305.31 g/mol.

2D chemical structure

H 2 N N H F O O O H N

Chemical identity

Catalog name
Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound)
Common name
Ciprofloxacin Hydrochloride Imp. C (EP)
Chemical name
7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound)
CAS
103222-12-4
SMILES
NCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChI
InChI=1S/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)
InChIKey
ZYLULTURYPAERI-UHFFFAOYSA-N
Associated API
Ciprofloxacin Hydrochloride

Record ID: Abe0f0a1f7938

Computed properties

C15H16FN3O3 Molecular formula
305.309 g/molMolecular weight
305.1176 DaMonoisotopic exact mass
97.35 ŲTopological polar surface area
1.5443 Calculated LogP (Wildman–Crippen)
80.9404 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O 0 4 8 12 16 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight305.30945.73
Calculated LogP (Wildman–Crippen)1.544334.27
Topological polar surface area97.3570.34
Hydrogen-bond acceptors450.68
Hydrogen-bond donors381.39
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H16FN3O3dimensionless
Molecular weight305.309g/mol
Monoisotopic exact mass305.1176Da
Topological polar surface area97.35Ų
Calculated LogP (Wildman–Crippen)1.5443dimensionless
Molar refractivity (Wildman–Crippen)80.9404cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors3count
Rotatable bonds (strict)5count
Heavy atoms22count
Heteroatoms7count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area124.8991Ų
Valence electrons116count
Radical electrons0count
Bertz complexity811.7653index
Balaban J2.2653index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound)

Qualification and safety assessment of Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound)

Explore toxicological qualification of Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound) and ICH M7 mutagenic impurity assessment of Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound) and acceptable intake and limit justification for Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound). The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Ciprofloxacin Hydrochloride Imp. C (EP): 7-(2-Aminoethylamino)-1- cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carboxylic Acid (Ethylenediamine Compound)

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