Altox

Database / API & reference standards

API & reference standards

Procaine

Procaine is listed in the API and reference-standard collection under CAS 59-46-1. Its represented structure has formula C13H20N2O2 and a calculated molecular weight of 236.31 g/mol.

2D chemical structure

N O O N H 2

Chemical identity

Catalog name
Procaine
Common name
Procaine
Chemical name
2-(diethylamino)ethyl 4-aminobenzoate
CAS
59-46-1
SMILES
CCN(CC)CCOC(=O)c1ccc(N)cc1
InChI
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
InChIKey
MFDFERRIHVXMIY-UHFFFAOYSA-N
Associated API
Procaine

Record ID: A0089a5d0f440

Computed properties

C13H20N2O2 Molecular formula
236.315 g/molMolecular weight
236.1525 DaMonoisotopic exact mass
55.56 ŲTopological polar surface area
1.7674 Calculated LogP (Wildman–Crippen)
68.9249 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
1 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight236.31526.71
Calculated LogP (Wildman–Crippen)1.767438.04
Topological polar surface area55.5636.50
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H20N2O2dimensionless
Molecular weight236.315g/mol
Monoisotopic exact mass236.1525Da
Topological polar surface area55.56Ų
Calculated LogP (Wildman–Crippen)1.7674dimensionless
Molar refractivity (Wildman–Crippen)68.9249cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms17count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4615fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area102.3608Ų
Valence electrons94count
Radical electrons0count
Bertz complexity344.942index
Balaban J2.3695index

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 Procaine

PDE, HBEL and impurity assessment for Procaine

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

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

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.

Discuss an assessment for Procaine

Explore Altox services and software through the Altox Pharma-Hub.