tert-butyl 2-(methylamino)acetate hydrochloride

• ChemBase ID: 70194
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CNC)OC(C)(C)C.Cl
• Canonical SMILES: CNCC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,3)10-6(9)5-8-4;/h8H,5H2,1-4H3;1H
• InChIKey: RNLQHMIDSCYLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(methylamino)acetate hydrochloride
• IUPAC Traditional name: tert-butyl 2-(methylamino)acetate hydrochloride
• Synonyms: tert-Butyl sarcosinate hydrochloride; tert-Butyl sarcosinate hydrochloride; Sarcosine tert-butyl ester hydrochloride; tert-Butyl 2-(methylamino)acetate hydrochloride; 叔丁基肌氨酸酯 盐酸盐; 肌氨酸叔丁酯 盐酸盐

Database IDs

• CAS Number: 136088-69-2; 5616-81-9
• MDL Number: MFCD00080936
• PubChem SID: 162035917; 24869718
• PubChem CID: 11252350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50677437
• LogD (pH = 7.4): 0.4390548
• Log P: 0.48495853
• Molar Refractivity: 39.3527 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3NHCH2CO2C(CH3)3 · HCl

DETAILS

Sigma Aldrich - 460613

Packaging
25 g in poly bottle
5 g in glass bottle