2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)propanamide

• ChemBase ID: 253865
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(NC1c2c(OCC1)cccc2)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC1CCOc2c1cccc2
• InChI: InChI=1S/C12H14ClNO2/c1-8(13)12(15)14-10-6-7-16-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3,(H,14,15)
• InChIKey: PLDHGUYEVLGTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)propanamide
• Synonyms: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)propanamide

Database IDs

• MDL Number: MFCD11643905
• PubChem SID: 164309775
• PubChem CID: 43244626

CALCULATED PROPERTIES

• Acid pKa: 11.333881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8144989
• LogD (pH = 7.4): 1.8144547
• Log P: 1.8144995
• Molar Refractivity: 62.2521 cm^3
• Polarizability: 24.37311 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%