N-(2-aminoethyl)-4-chlorobenzamide hydrochloride

• ChemBase ID: 105304
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: Cl.NCCNC(=O)c1ccc(Cl)cc1
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c10-8-3-1-7(2-4-8)9(13)12-6-5-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: ARUMZUNJBHSOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-chlorobenzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-4-chlorobenzamide hydrochloride
• Synonyms: Ro 16-6491; N-(2-AMINOETHYL)-4-CHLOROBENZAMIDE HYDROCHLORIDE; N-(2-Aminoethyl)-4-chlorobenzamide hydrochloride; Ro 16-6491 hydrochloride

Database IDs

• CAS Number: 94319-79-6
• MDL Number: MFCD00078595
• PubChem SID: 162092095
• PubChem CID: 5702251

CALCULATED PROPERTIES

• Acid pKa: 14.732757
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0871158
• LogD (pH = 7.4): -0.8931623
• Log P: 0.854623
• Molar Refractivity: 52.7877 cm^3
• Polarizability: 20.251476 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble; Methanol; Water
• Apperance: white solid; White Solid
• Melting Point: 209-210°C; 210 - 212°C; 216-217°C
• Hydrophobicity(logP): 1.289

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... MAOB(4129)

Product Information

• Purity: 95%
• Salt Data: HCl

DETAILS

MP Biomedicals - 02159707

Hydrochloride
A monoamine oxidase- β inhibitor.

Sigma Aldrich - R106

Biochem/physiol Actions
Selective, reversible, orally-active MAO-B inhibitor which is devoid of indirect sympathomimetic activity.

Toronto Research Chemicals - A608840

A competitive, time-dependent reversible inhibitor of monamine oxidase-B (MAO-B) is also an analogue of N-(2-Aminoethyl)benzamide.

REFERENCES

• MacInnes, N., et al.: Brit. J. Pharmacol., 135, 1227 (2002)
• Kitamura, Y., et al.: J. Pharmacol. Sci., 92, 137 (2002)