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

• ChemBase ID: 28277
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H14ClNO/c13-7-6-12(15)14-11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,14,15)
• InChIKey: QJMWYGURKXRWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 908494-47-3
• MDL Number: MFCD08593324
• PubChem SID: 160991584
• PubChem CID: 17148602

CALCULATED PROPERTIES

• Acid pKa: 14.464121
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9929984
• LogD (pH = 7.4): 2.9929981
• Log P: 2.9929984
• Molar Refractivity: 63.2548 cm^3
• Polarizability: 23.509132 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.766

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%