2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)acetamide

• ChemBase ID: 260553
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: c12C(CNC(=O)CCl)CCCc1cccc2
• Canonical SMILES: ClCC(=O)NCC1CCCc2c1cccc2
• InChI: InChI=1S/C13H16ClNO/c14-8-13(16)15-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11H,3,5-6,8-9H2,(H,15,16)
• InChIKey: HRGHFZDNNGVBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)acetamide
• Synonyms: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD17167089
• PubChem SID: 164316463
• PubChem CID: 50988907

CALCULATED PROPERTIES

• Acid pKa: 13.477602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.603103
• LogD (pH = 7.4): 2.6031024
• Log P: 2.603103
• Molar Refractivity: 65.795 cm^3
• Polarizability: 25.438053 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%