2-chloro-N-(dicyclopropylmethyl)acetamide

• ChemBase ID: 253963
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: C(C1CC1)(C1CC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C9H14ClNO/c10-5-8(12)11-9(6-1-2-6)7-3-4-7/h6-7,9H,1-5H2,(H,11,12)
• InChIKey: GHRBQHSEYVRZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(dicyclopropylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(dicyclopropylmethyl)acetamide
• Synonyms: 2-chloro-N-(dicyclopropylmethyl)acetamide

Database IDs

• MDL Number: MFCD14647446
• PubChem SID: 164309873
• PubChem CID: 47002124

CALCULATED PROPERTIES

• Acid pKa: 13.175242
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3516531
• LogD (pH = 7.4): 1.3516525
• Log P: 1.3516532
• Molar Refractivity: 47.67 cm^3
• Polarizability: 18.912304 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.261

Product Information

• Purity: 95%