methyl 2-(2-diazoacetamido)hexanoate

• ChemBase ID: 131079
• Molecular Formular: C9H15N3O3
• Molecular Mass: 213.2337
• Monoisotopic Mass: 213.11134136
• SMILES: CCCCC(C(=O)OC)NC(=O)C=[N+]=[N-]
• Canonical SMILES: CCCCC(C(=O)OC)NC(=O)C=[N+]=[N-]
• InChI: InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: GZUCPCIYJMTPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-diazoacetamido)hexanoate
• IUPAC Traditional name: methyl 2-(2-diazoacetamido)hexanoate
• Synonyms: Diazoacetyl-DL-norleucine methyl ester

Database IDs

• CAS Number: 7013-09-4
• MDL Number: MFCD00077116
• PubChem SID: 162225357; 24893879
• PubChem CID: 5464045

CALCULATED PROPERTIES

• Acid pKa: 8.869935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62102395
• LogD (pH = 7.4): -0.6243037
• Log P: -0.62098086
• Molar Refractivity: 51.9925 cm^3
• Polarizability: 20.661009 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C