2-chloro-N-(2,3-dihydro-1H-inden-5-yl)propanamide

• ChemBase ID: 251744
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H14ClNO/c1-8(13)12(15)14-11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H,14,15)
• InChIKey: UQFMLEDVKSXJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• Synonyms: 2-chloro-N-2,3-dihydro-1H-inden-5-ylpropanamide

Database IDs

• MDL Number: MFCD02055297
• PubChem SID: 164307654
• PubChem CID: 583546

CALCULATED PROPERTIES

• Acid pKa: 13.612639
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3247497
• LogD (pH = 7.4): 3.3247495
• Log P: 3.3247497
• Molar Refractivity: 63.0493 cm^3
• Polarizability: 23.512579 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.316

Product Information

• Purity: 95%