2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]acetic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 70741
• Molecular Formular: C23H44N2O6
• Molecular Mass: 444.60526
• Monoisotopic Mass: 444.31993714
• SMILES: N(C1CCCCC1)C1CCCCC1.CC(OC(=O)NCCOCCOCC(=O)O)(C)C
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)COCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C11H21NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)18-10(15)12-4-5-16-6-7-17-8-9(13)14/h11-13H,1-10H2;4-8H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: SWUXEYKTUQROOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]acetic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2-{2-[(tert-butoxycarbonyl)amino]ethoxy}ethoxy)acetic acid; dicha
• Synonyms: Boc-8-Amino-3,6-dioxaoctanoic acid DCHA; Boc-8-amino-3,6-dioxaoctanoic acid (dicyclohexylammonium) salt; 2-[2-(Boc-amino)ethoxy]ethoxyacetic acid (dicyclohexylammonium) salt; Boc-8-氨基-3,6-二氧杂辛酸 二环己基铵盐; 2-[2-(Boc-氨基)乙氧基]乙氧基乙酸 二环己基铵盐

Database IDs

• CAS Number: 560088-79-1
• MDL Number: MFCD06796877
• PubChem SID: 24848822; 162036454
• PubChem CID: 2755939

CALCULATED PROPERTIES

• Acid pKa: 3.8980422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3569115
• LogD (pH = 7.4): -2.9639308
• Log P: 0.25067082
• Molar Refractivity: 62.9634 cm^3
• Polarizability: 24.961515 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C11H21NO6 · C12H23N

DETAILS

Sigma Aldrich - 14766

Packaging
500 mg in poly bottle