tert-butyl 2-[(2H-1,3-benzodioxol-5-yl)amino]acetate

• ChemBase ID: 285714
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c12cc(NCC(=O)OC(C)(C)C)ccc1OCO2
• Canonical SMILES: O=C(OC(C)(C)C)CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(15)7-14-9-4-5-10-11(6-9)17-8-16-10/h4-6,14H,7-8H2,1-3H3
• InChIKey: CGTCHBQLRBQPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2H-1,3-benzodioxol-5-yl)amino]acetate
• IUPAC Traditional name: tert-butyl 2-(2H-1,3-benzodioxol-5-ylamino)acetate
• Synonyms: tert-butyl 2-(2H-1,3-benzodioxol-5-ylamino)acetate

Database IDs

• MDL Number: MFCD12650997
• PubChem SID: 180671245
• PubChem CID: 19002019

CALCULATED PROPERTIES

• Acid pKa: 16.725874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7466296
• LogD (pH = 7.4): 1.7470886
• Log P: 1.7470944
• Molar Refractivity: 66.678 cm^3
• Polarizability: 25.777172 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.724

Product Information

• Purity: 95%