(2S)-2-azido-3-methylbutanoic acid; cyclohexanamine

• ChemBase ID: 142264
• Molecular Formular: C11H22N4O2
• Molecular Mass: 242.31798
• Monoisotopic Mass: 242.17427596
• SMILES: CC(C)[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C6H13N.C5H9N3O2/c7-6-4-2-1-3-5-6;1-3(2)4(5(9)10)7-8-6/h6H,1-5,7H2;3-4H,1-2H3,(H,9,10)/t;4-/m.0/s1
• InChIKey: YMXXCNHHCIMTCV-VWMHFEHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-3-methylbutanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-3-methylbutanoic acid; cyclohexylamine
• Synonyms: L-Azidovaline cyclohexylammonium salt; N3-Val-OH CHA salt; (S)-2-Azido-3-methylbutyric acid cyclohexylammonium salt; L-叠氮缬氨酸 环己铵盐; N3-Val-OH CHA 盐; (S)-2-叠氮-3-甲基丁酸 环己铵盐

Database IDs

• CAS Number: 1217462-63-9
• MDL Number: MFCD11223823
• PubChem SID: 162236494
• PubChem CID: 66519949

CALCULATED PROPERTIES

• Acid pKa: 3.799715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5805063
• LogD (pH = 7.4): -2.140549
• Log P: 1.2360102
• Molar Refractivity: 34.1279 cm^3
• Polarizability: 12.847862 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -34.0±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, 53.4-55.6%; nitrogen, 22.5-23.7%
• Empirical Formula (Hill Notation): C5H9N3O2·C6H13N

DETAILS

Sigma Aldrich - 714275

Packaging
100 mg in glass bottle