2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride

• ChemBase ID: 188993
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: N1(Cc2c(C1)ccc(C(=O)O)c2)CC=C.Cl
• Canonical SMILES: C=CCN1Cc2c(C1)ccc(c2)C(=O)O.Cl
• InChI: InChI=1S/C12H13NO2.ClH/c1-2-5-13-7-10-4-3-9(12(14)15)6-11(10)8-13;/h2-4,6H,1,5,7-8H2,(H,14,15);1H
• InChIKey: DWDUZEAUFPGIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(prop-2-en-1-yl)-1,3-dihydroisoindole-5-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164244903
• PubChem CID: 2908918

CALCULATED PROPERTIES

• Acid pKa: 3.3912642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5467374
• LogD (pH = 7.4): -0.8898775
• Log P: -0.5474888
• Molar Refractivity: 59.5742 cm^3
• Polarizability: 22.403969 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds