2-(piperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

• ChemBase ID: 153826
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: COc1cc(c(cc1C(=O)OCCN1CCCCC1)Cl)N
• Canonical SMILES: COc1cc(N)c(cc1C(=O)OCCN1CCCCC1)Cl
• InChI: InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
• InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
• IUPAC Traditional name: 2-(piperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
• Synonyms: 2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoate; ML 10302

Database IDs

• CAS Number: 148868-55-7
• MDL Number: MFCD00931669
• PubChem SID: 24724541; 162247965
• PubChem CID: 5311299

CALCULATED PROPERTIES

• Acid pKa: 17.992693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.068471
• LogD (pH = 7.4): 1.7017535
• Log P: 2.4631808
• Molar Refractivity: 84.2128 cm^3
• Polarizability: 32.151367 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: insoluble
• Apperance: white to off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Htr3a(79246), Htr4(25324)

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C15H21ClN2O3

DETAILS

Sigma Aldrich - M7319

Biochem/physiol Actions
Potent, selective 5-HT4 serotonin receptor agonist