(S)-Baclofen

C10H12ClNO2 — CID 44600

IUPAC(3S)-4-amino-3-(4-chlorophenyl)butanoic acid
SMILESC1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl
InChIInChI=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-/m1/s1
InChIKeyKPYSYYIEGFHWSV-MRVPVSSYSA-N
MW213.66 g/mol
LogP-1.00
Rot. Bonds4

About (S)-Baclofen

(S)-Baclofen (PubChem CID 44600) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (3S)-4-amino-3-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name(S)-Baclofen
PubChem CID44600
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(3S)-4-amino-3-(4-chlorophenyl)butanoic acid
SMILESC1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl
InChIInChI=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-/m1/s1
InChIKeyKPYSYYIEGFHWSV-MRVPVSSYSA-N
XLogP-1.00
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity191

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Baclofen
CID 2284
Fenclonine
CID 4652
Arbaclofen
CID 44602
Phenibut
CID 14113
3-Amino-3-(4-chlorophenyl)propanoic acid
CID 344176
(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 667429
4-Chloro-L-phenylalanine
CID 736190
Benzeneacetic acid, alpha-amino-4-chloro-
CID 587821
Phenylalanine, 4-chloro-, methyl ester
CID 26532
3-chloro-L-phenylalanine
CID 2761492
2-Chloro-L-phenylalanine
CID 2761491
4-Amino-3-(2-chloro-phenyl)-butyric acid
CID 21950279

Frequently Asked Questions

What is the IUPAC name of (S)-Baclofen?
The IUPAC name of (S)-Baclofen (CID 44600) is (3S)-4-amino-3-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for (S)-Baclofen?
The canonical SMILES for (S)-Baclofen is C1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl.
What is the InChIKey of (S)-Baclofen?
The InChIKey is KPYSYYIEGFHWSV-MRVPVSSYSA-N. The full InChI is 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-/m1/s1.
What are the key properties of (S)-Baclofen?
(S)-Baclofen has a molecular weight of 213.66 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-Baclofen is sourced from PubChem (CID 44600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).