3,5-dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dihydroxybenzamide

• ChemBase ID: 142567
• Molecular Formular: C14H18Cl2N2O3
• Molecular Mass: 333.21032
• Monoisotopic Mass: 332.06944781
• SMILES: CCN1CCC[C@H]1CNC(=O)c1c(c(cc(c1O)Cl)Cl)O
• Canonical SMILES: CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(c1O)Cl
• InChI: InChI=1S/C14H18Cl2N2O3/c1-2-18-5-3-4-8(18)7-17-14(21)11-12(19)9(15)6-10(16)13(11)20/h6,8,19-20H,2-5,7H2,1H3,(H,17,21)/t8-/m0/s1
• InChIKey: DPQOMEPZWBXAMA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dihydroxybenzamide
• IUPAC Traditional name: 3,5-dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dihydroxybenzamide
• Synonyms: 3,5-Dichloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2,6-dihydroxybenzamide; Desmethylraclopride; O-Desmethylraclopride; Desmethylraclopride; 3,5-二氯-N-[(1-乙基-2-吡咯烷基)甲基]-2,6-二羟基苯甲酰胺; O-去甲基雷氯必利; 去甲基雷氯必利; 去甲基雷氯必利

Database IDs

• MDL Number: MFCD02179385
• PubChem SID: 162236794
• PubChem CID: 10947574

CALCULATED PROPERTIES

• Acid pKa: 6.022591
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9358531
• LogD (pH = 7.4): 2.08114
• Log P: 2.290187
• Molar Refractivity: 83.5834 cm^3
• Polarizability: 31.942959 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Empirical Formula (Hill Notation): C14H18Cl2N2O3

DETAILS

Sigma Aldrich - 709573

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.