2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride

• ChemBase ID: 64624
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(c1cc2c(cc1)CNC2)O.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)CNC2.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c11-9(12)6-1-2-7-4-10-5-8(7)3-6;/h1-3,10H,4-5H2,(H,11,12);1H
• InChIKey: YGNBOTDTASINFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride
• Synonyms: Isoindoline-5-carboxylic acid hydrochloride

Database IDs

• CAS Number: 149353-72-0
• MDL Number: MFCD10699395
• PubChem SID: 162030363
• PubChem CID: 52988140

CALCULATED PROPERTIES

• Acid pKa: 3.6345599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5354985
• LogD (pH = 7.4): -1.5344031
• Log P: -1.5322329
• Molar Refractivity: 45.1168 cm^3
• Polarizability: 17.126223 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%