Pharmaceutical impurity

Moxifloxacin Impurity H

Moxifloxacin Impurity H is listed in the pharmaceutical impurity collection under CAS 147459-51-6. Its represented structure has formula C7H14N2 and a calculated molecular weight of 126.20 g/mol.

2D chemical structure

Chemical identity

Catalog name: Moxifloxacin Impurity H
Common name: Moxifloxacin Impurity H
Chemical name: (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine
CAS: 147459-51-6
SMILES: C1CN[C@H]2CNC[C@H]2C1
InChI: InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m1/s1
InChIKey: KSCPLKVBWDOSAI-RQJHMYQMSA-N
Associated API: Moxifloxacin

Record ID: A1672e3206f7b

Computed properties

C7H14N2 Molecular formula

126.203 g/molMolecular weight

126.1157 DaMonoisotopic exact mass

24.06 Å²Topological polar surface area

-0.0422 Calculated LogP (Wildman–Crippen)

37.3844 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

2 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	126.203	2.66
Calculated LogP (Wildman–Crippen)	-0.0422	13.71
Topological polar surface area	24.06	8.94
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H14N2	dimensionless
Molecular weight	126.203	g/mol
Monoisotopic exact mass	126.1157	Da
Topological polar surface area	24.06	Å²
Calculated LogP (Wildman–Crippen)	-0.0422	dimensionless
Molar refractivity (Wildman–Crippen)	37.3844	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	0	count
Heavy atoms	9	count
Heteroatoms	2	count
Rings	2	count
Aromatic rings	0	count
Aliphatic rings	2	count
Saturated rings	2	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	2	count
Saturated heterocycles	2	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	56.017	Å²
Valence electrons	52	count
Radical electrons	0	count
Bertz complexity	91.0893	index
Balaban J	1.9698	index

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 Moxifloxacin Impurity H

Qualification and safety assessment of Moxifloxacin Impurity H

Explore toxicological qualification of Moxifloxacin Impurity H and ICH M7 mutagenic impurity assessment of Moxifloxacin Impurity H for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Moxifloxacin Impurity H and acceptable intake and limit justification for Moxifloxacin Impurity H. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

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