Basic information
- CAS
87235-61-8- Standard SMILES
NCCNC(=O)c1ccc(Cl)cc1- InChIKey
AIHKMGLJGLKLSI-UHFFFAOYSA-N- Molecular formula
- C9H11ClN2O
- Average molar mass
- 198.65 g/mol
- Monoisotopic mass
- 198.0559907
Overview
N-(2-aminoethyl)-4-chlorobenzamide is an organohalogen compound and a carbonyl compound.
Names & identifiers
- Preferred name
- Ro 16-6491
- IUPAC
- N-(2-aminoethyl)-4-chlorobenzamide
- English name
- Ro 16-6491
- Molecular formula
- C9H11ClN2O
- Molecular weight
- 198.65
Names & synonyms
87235-61-8Ro 16-6941Ro-16-6491RefChem:179624Ro 16-6491N-(2-aminoethyl)-4-chlorobenzamideCHEMBL338404Ro 16-6491 hydrochlorideN-(2-aminoethyl)-4-chloro-benzamideSpectrum_000099Tocris-0376Lopac-R-106
Show more names
Ro 166491,Ro 16 6491RO 16-6491 Free baseBenzamide, N-(2-aminoethyl)-4-chloro-
Spectrum2_001968Spectrum3_001603Spectrum4_000880Spectrum5_001211Lopac0_001103BSPBio_003205KBioGR_001579KBioSS_000519
Database identifiers
- CAS
87235-61-8- PubChem CID
- 4289
- DTXSID
DTXSID101007432- ChEMBL
CHEMBL338404- ChEBI
CHEBI:92783- Nikkaji
- J367.364B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 379 · 379.0±27.0 °C(Predicted)
- Density
- 1.226 · 1.226±0.06 g/cm3(Predicted)
- pka
- 13.99 · 13.99±0.46(Predicted)
Chemistry & industry
Applications
DescriptionRo 16-6491 is a selective, reversible, orally-active MAO-B inhibitor.
UsesRO 16-6491 Free base is a selective, reversible inhibitor of monoamine oxidase type B (MAO-B), exhibiting high affinity and specificity for binding sites in human frontal cortex mitochondria and platelet membranes. RO 16-6491 demonstrates a fast dissociation of bound radioactivity at 20 degrees C, indicating its dynamic binding properties. RO 16-6491 also acts as a substrate for MAO-B, suggesting that its oxidation may produce a stable intermediate responsible for its potent inhibitory effects. RO 16-6491 serves as an excellent radioligand probe for investigating the regional tissue distribution of MAO-B in various physiological and pathological states.
Suppliers6 total
韶关市启程生物科技有限公司18122215013 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: N-(2-aminoethyl)-4-chlorobenzamide is a carbonyl compound and an organohalogen compound.
Related reactions
3 records
Compound notes
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