(2S)-2-azido-4-(tert-butoxy)-4-oxobutanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142596
• Molecular Formular: C20H36N4O4
• Molecular Mass: 396.52424
• Monoisotopic Mass: 396.27365565
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)C[C@@H](C(=O)O)N=[N+]=[N-]
• InChI: InChI=1S/C12H23N.C8H13N3O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(2,3)15-6(12)4-5(7(13)14)10-11-9/h11-13H,1-10H2;5H,4H2,1-3H3,(H,13,14)/t;5-/m.0/s1
• InChIKey: SFILIPDSTSNNNC-ZSCHJXSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-4-(tert-butoxy)-4-oxobutanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-4-(tert-butoxy)-4-oxobutanoic acid; dicha
• Synonyms: (S)-2-Azidobutanedioic acid 4-tert-butyl ester (dicyclohexylammonium) salt; (S)-2-Azidosuccinic acid 4-tert-butyl ester (dicyclohexylammonium) salt; Azido-Asp(tBu)-OH (dicyclohexylammonium) salt; N3-Asp(tBu)-OH (dicyclohexylammonium) salt; (S)-(-)-4-tert-Butyl hydrogen 2-azidosuccinate (dicyclohexylammonium) salt; (S)-2-叠氮基丁二酸 4-叔丁酯 二环己基铵盐; (S)-2-叠氮基琥珀酸 4-叔丁酯 二环己基铵盐; Azido-Asp(tBu)-OH 二环己基铵盐; N3-Asp(tBu)-OH 二环己基铵盐; (S)-(-)-4-叔丁基氢 2-叠氮基琥珀酸酯 二环己基铵盐

Database IDs

• CAS Number: 333366-23-7(freeacid)
• MDL Number: MFCD12545999
• Beilstein Number: 8765080
• PubChem SID: 162236823
• PubChem CID: 71310768

CALCULATED PROPERTIES

• Acid pKa: 3.6898885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0160642
• LogD (pH = 7.4): -2.5170078
• Log P: 0.9065567
• Molar Refractivity: 49.7424 cm^3
• Polarizability: 19.215916 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C
• Optical Rotation: [α]/D -41±2°, c = 1% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (CE)
• Empirical Formula (Hill Notation): C8H13N3O4 · C12H23N

DETAILS

Sigma Aldrich - 690430

Packaging
1 g in glass bottle