methyl 4-(1-imino-2,3-dihydro-1H-isoindol-2-yl)benzoate hydrochloride

• ChemBase ID: 257134
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: N1(C(=N)c2c(C1)cccc2)c1ccc(C(=O)OC)cc1.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)N1Cc2c(C1=N)cccc2.Cl
• InChI: InChI=1S/C16H14N2O2.ClH/c1-20-16(19)11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(18)17;/h2-9,17H,10H2,1H3;1H
• InChIKey: GTXNMTAOECQRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1-imino-2,3-dihydro-1H-isoindol-2-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(1-imino-3H-isoindol-2-yl)benzoate hydrochloride
• Synonyms: methyl 4-(1-imino-1,3-dihydro-2H-isoindol-2-yl)benzoate hydrochloride

Database IDs

• MDL Number: MFCD11099586
• PubChem SID: 164313044
• PubChem CID: 42916963

CALCULATED PROPERTIES

• Acid pKa: 14.3647375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9404978
• LogD (pH = 7.4): 2.947095
• Log P: 3.0034292
• Molar Refractivity: 88.8782 cm^3
• Polarizability: 29.137342 Å^3
• Polar Surface Area: 53.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 3.807

Product Information

• Purity: 95%