tert-butyl 2-aminopropanoate hydrochloride

• ChemBase ID: 90374
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: NC(C)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(C(N)C)OC(C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H
• InChIKey: WIQIWPPQGWGVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-aminopropanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2-aminopropanoate hydrochloride
• Synonyms: tert-butyl 2-aminopropanoate hydrochloride; tert-Butyl 2-aminopropanoate hydrochloride; DL-Alanine tert-butyl ester hydrochloride

Database IDs

• CAS Number: 69320-88-3
• MDL Number: MFCD11501070
• PubChem SID: 162077187
• PubChem CID: 21916431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1969602
• LogD (pH = 7.4): 0.35000235
• Log P: 0.6211424
• Molar Refractivity: 39.072 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.798

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%