methyl 3-(propylamino)propanoate

• ChemBase ID: 24391
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CCNCCC)OC
• Canonical SMILES: CCCNCCC(=O)OC
• InChI: InChI=1S/C7H15NO2/c1-3-5-8-6-4-7(9)10-2/h8H,3-6H2,1-2H3
• InChIKey: GDEQTSGNHQHPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(propylamino)propanoate
• IUPAC Traditional name: methyl 3-(propylamino)propanoate
• Synonyms: Methyl 3-(propylamino)propanoate

Database IDs

• MDL Number: MFCD01475813
• PubChem SID: 160987698
• PubChem CID: 10630640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6592402
• LogD (pH = 7.4): -1.8066139
• Log P: 0.547342
• Molar Refractivity: 39.5191 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false