2-chloro-N-(2-hydroxyethyl)-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 43229
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1(c(cc(N2CCCC2)cc1)Cl)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1Cl)N1CCCC1
• InChI: InChI=1S/C13H17ClN2O2/c14-12-9-10(16-6-1-2-7-16)3-4-11(12)13(18)15-5-8-17/h3-4,9,17H,1-2,5-8H2,(H,15,18)
• InChIKey: RQAFXAOIAJRLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-hydroxyethyl)-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-hydroxyethyl)-4-(pyrrolidin-1-yl)benzamide
• Synonyms: 2-chloro-N-(2-hydroxyethyl)-4-(1-pyrrolidinyl)benzenecarboxamide; 2-Chloro-N-(2-hydroxyethyl)-4-(1-pyrrolidinyl)-benzenecarboxamide; 2-Chloro-N-(2-hydroxyethyl)-4-(1-pyrrolidinyl)benzenecarboxamide; 2-Chloro-N-(2-hydroxyethyl)-4-pyrrolidin-1-ylbenzamide

Database IDs

• MDL Number: MFCD09607906
• PubChem SID: 162047992
• PubChem CID: 24213793

CALCULATED PROPERTIES

• Acid pKa: 14.245988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.475235
• LogD (pH = 7.4): 1.4753447
• Log P: 1.4753462
• Molar Refractivity: 73.0998 cm^3
• Polarizability: 27.159927 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%