2-(2,3-dihydro-1H-isoindol-2-yl)acetic acid

• ChemBase ID: 261771
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1(Cc2c(C1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C10H11NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-7H2,(H,12,13)
• InChIKey: HZUNEPIRTFDGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindol-2-yl)acetic acid
• IUPAC Traditional name: 1,3-dihydroisoindol-2-ylacetic acid
• Synonyms: 2-(2,3-dihydro-1H-isoindol-2-yl)acetic acid; 1,3-dihydro-2H-isoindol-2-ylacetic acid

Database IDs

• CAS Number: 363165-80-4
• MDL Number: MFCD04485858
• PubChem SID: 164317681
• PubChem CID: 954465

CALCULATED PROPERTIES

• Acid pKa: 1.5704678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5768317
• LogD (pH = 7.4): -1.5983456
• Log P: -1.5767293
• Molar Refractivity: 49.2399 cm^3
• Polarizability: 18.99465 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%