(6-aminohexyl)(triphenylmethyl)amine; acetic acid

• ChemBase ID: 156153
• Molecular Formular: C27H34N2O2
• Molecular Mass: 418.57106
• Monoisotopic Mass: 418.26202834
• SMILES: CC(=O)O.c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NCCCCCCN
• Canonical SMILES: CC(=O)O.NCCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N2.C2H4O2/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;1-2(3)4/h3-11,14-19,27H,1-2,12-13,20-21,26H2;1H3,(H,3,4)
• InChIKey: DTBUBVPQHYKPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-aminohexyl)(triphenylmethyl)amine; acetic acid
• IUPAC Traditional name: (6-aminohexyl)(triphenylmethyl)amine; acetic acid
• Synonyms: N-Trityl-1,6-diaminohexane acetate salt; N-Tritylhexamethylenediamine acetate salt; N-Trityl-1,6-hexanediamine acetate salt; N-三苯甲基-1,6-二氨基己烷 乙酸盐; N-三苯甲基己二胺 乙酸盐; N-三苯甲基-1,6-己二胺 乙酸盐

Database IDs

• CAS Number: 325708-26-7
• MDL Number: MFCD01632434
• PubChem SID: 24844885; 162250291
• PubChem CID: 16210987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35342193
• LogD (pH = 7.4): 1.6311771
• Log P: 5.6335526
• Molar Refractivity: 116.4054 cm^3
• Polarizability: 45.624153 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-132 °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): C25H30N2 · C2H4O2