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Pharmaceutical impurity

7-Amino-5-chloro-2(3H)-benzoxazolone

7-Amino-5-chloro-2(3H)-benzoxazolone is listed in the pharmaceutical impurity collection under CAS 889884-60-0. Its represented structure has formula C7H5ClN2O2 and a calculated molecular weight of 184.58 g/mol.

2D chemical structure

N H 2 C l N H O O

Chemical identity

Catalog name
7-Amino-5-chloro-2(3H)-benzoxazolone
Common name
7-Amino-5-chloro-2(3H)-benzoxazolone
Chemical name
7-amino-5-chloro-3H-1,3-benzoxazol-2-one
CAS
889884-60-0
SMILES
Nc1cc(Cl)cc2[nH]c(=O)oc12
InChI
InChI=1S/C7H5ClN2O2/c8-3-1-4(9)6-5(2-3)10-7(11)12-6/h1-2H,9H2,(H,10,11)
InChIKey
KFRHLRRYYDOKGV-UHFFFAOYSA-N
Associated API
Bifeprunox

Record ID: Aa52f61a9394b

Computed properties

C7H5ClN2O2 Molecular formula
184.582 g/molMolecular weight
184.004 DaMonoisotopic exact mass
72.02 ŲTopological polar surface area
1.3567 Calculated LogP (Wildman–Crippen)
46.2571 cm³/molMolar refractivity (Wildman–Crippen)
3 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

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

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 2 4 6 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 weight184.58213.51
Calculated LogP (Wildman–Crippen)1.356731.07
Topological polar surface area72.0251.15
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H5ClN2O2dimensionless
Molecular weight184.582g/mol
Monoisotopic exact mass184.004Da
Topological polar surface area72.02Ų
Calculated LogP (Wildman–Crippen)1.3567dimensionless
Molar refractivity (Wildman–Crippen)46.2571cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms12count
Heteroatoms5count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area71.9317Ų
Valence electrons62count
Radical electrons0count
Bertz complexity485.6023index
Balaban J2.9723index

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 7-Amino-5-chloro-2(3H)-benzoxazolone

Qualification and safety assessment of 7-Amino-5-chloro-2(3H)-benzoxazolone

Explore toxicological qualification of 7-Amino-5-chloro-2(3H)-benzoxazolone and ICH M7 mutagenic impurity assessment of 7-Amino-5-chloro-2(3H)-benzoxazolone for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 7-Amino-5-chloro-2(3H)-benzoxazolone and acceptable intake and limit justification for 7-Amino-5-chloro-2(3H)-benzoxazolone. 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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