2-(2,3-dihydro-1H-inden-5-ylformamido)acetic acid

• ChemBase ID: 269250
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(c1cc2c(cc1)CCC2)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H13NO3/c14-11(15)7-13-12(16)10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,13,16)(H,14,15)
• InChIKey: YDHZYLRZZVNOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-ylformamido)acetic acid
• IUPAC Traditional name: (2,3-dihydro-1H-inden-5-ylformamido)acetic acid
• Synonyms: 2-(2,3-dihydro-1H-inden-5-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD09811298
• PubChem SID: 164325160
• PubChem CID: 18073165

CALCULATED PROPERTIES

• Acid pKa: 3.784959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18350163
• LogD (pH = 7.4): -1.7359983
• Log P: 1.533231
• Molar Refractivity: 58.9989 cm^3
• Polarizability: 22.031141 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%