API & reference standards

Reposal

Reposal is listed in the API and reference-standard collection under CAS 3625-25-0. Its represented structure has formula C14H18N2O3 and a calculated molecular weight of 262.31 g/mol.

2D chemical structure

Chemical identity

Catalog name: Reposal
Common name: Reposal
Chemical name: 5-(3-bicyclo[3.2.1]oct-2-enyl)-5-ethyl-1,3-diazinane-2,4,6-trione
CAS: 3625-25-0
SMILES: CCC1(C2=CC3CCC(C2)C3)C(=O)NC(=O)NC1=O
InChI: InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)
InChIKey: MKELYWOVSPVORM-UHFFFAOYSA-N
Associated API: Reposal

Record ID: A33d4f5ef80c1

Computed properties

C14H18N2O3 Molecular formula

262.309 g/molMolecular weight

262.1317 DaMonoisotopic exact mass

75.27 Å²Topological polar surface area

1.4952 Calculated LogP (Wildman–Crippen)

67.9364 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. 2 potential atom stereocenters have unspecified configuration.

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	262.309	33.23
Calculated LogP (Wildman–Crippen)	1.4952	33.34
Topological polar surface area	75.27	54.39
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C14H18N2O3	dimensionless
Molecular weight	262.309	g/mol
Monoisotopic exact mass	262.1317	Da
Topological polar surface area	75.27	Å²
Calculated LogP (Wildman–Crippen)	1.4952	dimensionless
Molar refractivity (Wildman–Crippen)	67.9364	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	2	count
Heavy atoms	19	count
Heteroatoms	5	count
Rings	3	count
Aromatic rings	0	count
Aliphatic rings	3	count
Saturated rings	2	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	1	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	2	count
Fraction of sp³ carbon atoms	0.6429	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	2	count
Spiro atoms	0	count
Bridgehead atoms	2	count
Labute approximate surface area	111.3607	Å²
Valence electrons	102	count
Radical electrons	0	count
Bertz complexity	474.9195	index
Balaban J	2.0082	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 Reposal

PDE, HBEL and impurity assessment for Reposal

For a substance-specific assessment, request a PDE report for Reposal or explore HBEL derivation for Reposal. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Reposal and qualification of impurities related to Reposal.

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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