2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide

• ChemBase ID: 253858
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: O1c2c(OCC1CNC(=O)C(Cl)C)cccc2
• Canonical SMILES: O=C(C(Cl)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C12H14ClNO3/c1-8(13)12(15)14-6-9-7-16-10-4-2-3-5-11(10)17-9/h2-5,8-9H,6-7H2,1H3,(H,14,15)
• InChIKey: NGAXHIJVMSUPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
• Synonyms: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide

Database IDs

• MDL Number: MFCD13225202
• PubChem SID: 164309768
• PubChem CID: 50987502

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.694412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6741163
• LogD (pH = 7.4): 1.6741143
• Log P: 1.6741163
• Molar Refractivity: 63.3263 cm^3
• Polarizability: 25.091595 Å^3
• Polar Surface Area: 47.56 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%