1,3-dibenzyl 5-aminobenzene-1,3-dicarboxylate

• ChemBase ID: 302401
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c1ccc(cc1)COC(=O)c1cc(cc(c1)N)C(=O)OCc1ccccc1
• Canonical SMILES: Nc1cc(cc(c1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H19NO4/c23-20-12-18(21(24)26-14-16-7-3-1-4-8-16)11-19(13-20)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15,23H2
• InChIKey: VDJWRMQQXQBYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzyl 5-aminobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dibenzyl 5-aminobenzene-1,3-dicarboxylate
• Synonyms: 5-Aminobenzene-1,3-dicarboxylic acid dibenzyl ester; 5-Aminoisophthalic acid dibenzyl ester; Dibenzyl 5-aminoisophthalate; 5-氨基间苯二甲酸二苄酯

Database IDs

• CAS Number: 152699-63-3
• MDL Number: MFCD03093065
• Beilstein Number: 744276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6001825
• LogD (pH = 7.4): 4.6002197
• Log P: 4.60022
• Molar Refractivity: 104.0342 cm^3
• Polarizability: 39.48561 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%