(2S)-2-azidopropanoic acid; cyclohexanamine

• ChemBase ID: 142139
• Molecular Formular: C9H18N4O2
• Molecular Mass: 214.26482
• Monoisotopic Mass: 214.14297584
• SMILES: C[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)C
• InChI: InChI=1S/C6H13N.C3H5N3O2/c7-6-4-2-1-3-5-6;1-2(3(7)8)5-6-4/h6H,1-5,7H2;2H,1H3,(H,7,8)/t;2-/m.0/s1
• InChIKey: CGKQKHCXMKZFEF-WNQIDUERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azidopropanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-azidopropanoic acid; cyclohexylamine
• Synonyms: L-Azidoalanine cyclohexylammonium salt; N3-Ala-OH CHA salt; (S)-2-Azido-propionic acid cyclohexylammonium salt; L-叠氮丙氨酸 环己铵盐; N3-Ala-OH CHA 盐; (S)-2-叠氮丙酸 环己铵盐

Database IDs

• CAS Number: 1217462-58-2
• MDL Number: MFCD11223822
• PubChem SID: 162236369
• PubChem CID: 66519952

CALCULATED PROPERTIES

• Acid pKa: 3.417241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8366089
• LogD (pH = 7.4): -3.1640236
• Log P: 0.3485149
• Molar Refractivity: 25.1323 cm^3
• Polarizability: 9.251226 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +12.0±1.0°, 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, 49.9-51.0%; nitrogen, 25.6-26.7%
• Empirical Formula (Hill Notation): C3H5N3O2 · C6H13N

DETAILS

Sigma Aldrich - 714283

Packaging
100 mg in glass bottle