propan-2-yl 3-aminopropanoate

• ChemBase ID: 257785
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(CCN)OC(C)C
• Canonical SMILES: NCCC(=O)OC(C)C
• InChI: InChI=1S/C6H13NO2/c1-5(2)9-6(8)3-4-7/h5H,3-4,7H2,1-2H3
• InChIKey: ZOPZESRASFRAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-aminopropanoate
• IUPAC Traditional name: isopropyl 3-aminopropanoate
• Synonyms: isopropyl 3-aminopropanoate

Database IDs

• MDL Number: MFCD06212630
• PubChem SID: 164313695
• PubChem CID: 16226922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.954426
• LogD (pH = 7.4): -1.8572127
• Log P: 0.008814215
• Molar Refractivity: 34.6393 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%