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API & reference standards

(R)-Baclofen

(R)-Baclofen is listed in the API and reference-standard collection under CAS 69308-37-8. Its represented structure has formula C10H12ClNO2 and a calculated molecular weight of 213.66 g/mol.

2D chemical structure

H 2 N O H O C l ( R )

Chemical identity

Catalog name
(R)-Baclofen
Common name
(R)-Baclofen
Chemical name
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
CAS
69308-37-8
SMILES
NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChI
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
InChIKey
KPYSYYIEGFHWSV-QMMMGPOBSA-N
Associated API
Baclofen

Record ID: A0ca561e1b8df

Computed properties

C10H12ClNO2 Molecular formula
213.664 g/molMolecular weight
213.0557 DaMonoisotopic exact mass
63.32 ŲTopological polar surface area
1.857 Calculated LogP (Wildman–Crippen)
55.5002 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

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 Cl H N O 0 3 6 9 12 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 weight213.66420.85
Calculated LogP (Wildman–Crippen)1.85739.81
Topological polar surface area63.3243.62
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H12ClNO2dimensionless
Molecular weight213.664g/mol
Monoisotopic exact mass213.0557Da
Topological polar surface area63.32Ų
Calculated LogP (Wildman–Crippen)1.857dimensionless
Molar refractivity (Wildman–Crippen)55.5002cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms14count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area87.4901Ų
Valence electrons76count
Radical electrons0count
Bertz complexity310.403index
Balaban J2.783index

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 (R)-Baclofen

PDE, HBEL and impurity assessment for (R)-Baclofen

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

For pharmaceutical development, explore prediction of degradation products of (R)-Baclofen and qualification of impurities related to (R)-Baclofen.

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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