(2S)-2-azido-3-[4-(tert-butoxy)phenyl]propanoic acid; cyclohexanamine

• ChemBase ID: 142970
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C13H17N3O3.C6H13N/c1-13(2,3)19-10-6-4-9(5-7-10)8-11(12(17)18)15-16-14;7-6-4-2-1-3-5-6/h4-7,11H,8H2,1-3H3,(H,17,18);6H,1-5,7H2/t11-;/m0./s1
• InChIKey: BCKBVMJKEBFWBB-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-3-[4-(tert-butoxy)phenyl]propanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-3-[4-(tert-butoxy)phenyl]propanoic acid; cyclohexylamine
• Synonyms: L-Azidotyrosine tert-butyl ether cyclohexylammonium salt; N3-Tyr(OtBu)-OH CHA salt; (S)-2-Azido-3-(4-tert-butoxyphenyl)propionic acid cyclohexylammonium salt; L-叠氮酪氨酸叔丁醚 环己铵盐; N3-Tyr(OtBu)-OH CHA 盐; (S)-2-叠氮-3-(4-叔丁氧基苯基)丙酸 环己铵盐

Database IDs

• CAS Number: 1217456-17-1
• MDL Number: MFCD11223826
• PubChem SID: 162237196
• PubChem CID: 66519978

CALCULATED PROPERTIES

• Acid pKa: 3.3255696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6285211
• LogD (pH = 7.4): -0.6334744
• Log P: 2.9011297
• Molar Refractivity: 70.0201 cm^3
• Polarizability: 26.701963 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -48.0±2.0°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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% (TLC)
• Compostion: carbon, 62.3-63.6%; nitrogen, 15.1-15.8%
• Empirical Formula (Hill Notation): C13H17N3O3 · C6H13N

DETAILS

Sigma Aldrich - 712175

Packaging
100 mg in glass bottle