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API & reference standards

Bucetin

Bucetin is listed in the API and reference-standard collection under CAS 1083-57-4. Its represented structure has formula C12H17NO3 and a calculated molecular weight of 223.27 g/mol.

2D chemical structure

O N H O O H

Chemical identity

Catalog name
Bucetin
Common name
Bucetin
Chemical name
N-(4-ethoxyphenyl)-3-hydroxybutanamide
CAS
1083-57-4
SMILES
CCOc1ccc(NC(=O)CC(C)O)cc1
InChI
InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
InChIKey
LIAWQASKBFCRNR-UHFFFAOYSA-N
Associated API
Bucetin

Record ID: Aa71a4862bd2c

Computed properties

C12H17NO3 Molecular formula
223.272 g/molMolecular weight
223.1208 DaMonoisotopic exact mass
58.56 ŲTopological polar surface area
1.7947 Calculated LogP (Wildman–Crippen)
62.5385 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. 1 potential atom stereocenters have unspecified configuration.

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 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 weight223.27223.39
Calculated LogP (Wildman–Crippen)1.794738.67
Topological polar surface area58.5639.31
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H17NO3dimensionless
Molecular weight223.272g/mol
Monoisotopic exact mass223.1208Da
Topological polar surface area58.56Ų
Calculated LogP (Wildman–Crippen)1.7947dimensionless
Molar refractivity (Wildman–Crippen)62.5385cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms16count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4167fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area95.2402Ų
Valence electrons88count
Radical electrons0count
Bertz complexity332.622index
Balaban J2.512index

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 Bucetin

PDE, HBEL and impurity assessment for Bucetin

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

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

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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