(2S)-2-azido-3-(tert-butoxy)propanoic acid; cyclohexanamine

• ChemBase ID: 142185
• Molecular Formular: C13H26N4O3
• Molecular Mass: 286.37054
• Monoisotopic Mass: 286.20049071
• SMILES: CC(C)(C)OC[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)COC(C)(C)C
• InChI: InChI=1S/C7H13N3O3.C6H13N/c1-7(2,3)13-4-5(6(11)12)9-10-8;7-6-4-2-1-3-5-6/h5H,4H2,1-3H3,(H,11,12);6H,1-5,7H2/t5-;/m0./s1
• InChIKey: KUVVCFAAYOBPAV-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-3-(tert-butoxy)propanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-3-(tert-butoxy)propanoic acid; cyclohexylamine
• Synonyms: L-Azidoserine tert-butyl ether cyclohexylammonium salt; N3-Ser(OtBu)-OH CHA salt; (S)-2-Azido-3-tert-butoxypropionic acid cyclohexylammonium salt; L-叠氮丝氨酸叔丁醚 环己铵盐; N3-Ser(OtBu)-OH CHA 盐; (S)-2-叠氮-3-叔丁氧基丙酸 环己铵盐

Database IDs

• CAS Number: 1228077-87-9
• MDL Number: MFCD11223827
• PubChem SID: 162236415
• PubChem CID: 66519980

CALCULATED PROPERTIES

• Acid pKa: 3.842554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77646166
• LogD (pH = 7.4): -2.3576763
• Log P: 0.9986911
• Molar Refractivity: 45.2328 cm^3
• Polarizability: 17.235783 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +3.7±0.3°, 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, 54.0-55.0%; nitrogen, 19.1-19.9%
• Empirical Formula (Hill Notation): C7H13N3O3 ·C6H13N

DETAILS

Sigma Aldrich - 712779

Packaging
100 mg in glass bottle