1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

• ChemBase ID: 80625
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: N1(C(Cc2ccccc12)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C1Cc2c(N1C(=O)OCc1ccccc1)cccc2
• InChI: InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)
• InChIKey: BSOYWTITVKXHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-2,3-dihydroindole-2-carboxylic acid
• Synonyms: 2,3-Dihydro-1H-indole-1,2-dicarboxylic acid 1-benzyl ester; 1-[(Benzyloxy)carbonyl]indoline-2-carboxylic acid; 1-[(benzyloxy)carbonyl]-2-indolinecarboxylic acid; 1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 117483-89-3
• MDL Number: MFCD02682032
• PubChem SID: 162067745
• PubChem CID: 2776400

CALCULATED PROPERTIES

• Acid pKa: 3.8143091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4602375
• LogD (pH = 7.4): -0.10713851
• Log P: 3.1486146
• Molar Refractivity: 79.4126 cm^3
• Polarizability: 30.804813 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C; 139 - 141°C
• Hydrophobicity(logP): 3.15

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%; 95%