(4-aminobutyl)(triphenylmethyl)amine; bis(acetic acid)

• ChemBase ID: 156144
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: CC(=O)O.CC(=O)O.c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NCCCCN
• Canonical SMILES: CC(=O)O.CC(=O)O.NCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2.2C2H4O2/c24-18-10-11-19-25-23(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;2*1-2(3)4/h1-9,12-17,25H,10-11,18-19,24H2;2*1H3,(H,3,4)
• InChIKey: YJGJCDKSDHBKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutyl)(triphenylmethyl)amine; bis(acetic acid)
• IUPAC Traditional name: (4-aminobutyl)(triphenylmethyl)amine; bis(acetic acid)
• Synonyms: N-Trityl-1,4-diaminobutane diacetate; N-Trityltetramethylenediamine diacetate; N-Trityl-1,4-butanediamine diacetate; N-三苯甲基-1,4-二氨基丁烷 二乙酸酯; N-三苯甲基四亚甲基二胺 二乙酸酯; N-三苯甲基-1,4-丁二胺 二乙酸酯

Database IDs

• CAS Number: 325708-23-4
• MDL Number: MFCD01863746
• PubChem SID: 162250282; 24845072
• PubChem CID: 71312273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2384852
• LogD (pH = 7.4): 0.75087297
• Log P: 4.7444153
• Molar Refractivity: 107.2034 cm^3
• Polarizability: 41.930416 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-91 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C23H26N2 · 2C2H4O2