ethyl 3-aminoheptanoate

• ChemBase ID: 307212
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(=O)(CC(N)CCCC)OCC
• Canonical SMILES: CCCCC(CC(=O)OCC)N
• InChI: InChI=1S/C9H19NO2/c1-3-5-6-8(10)7-9(11)12-4-2/h8H,3-7,10H2,1-2H3
• InChIKey: JNGBZUJKBCAYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminoheptanoate
• IUPAC Traditional name: ethyl 3-aminoheptanoate
• Synonyms: ethyl 3-aminoheptanoate

Database IDs

• CAS Number: 78221-22-4
• MDL Number: MFCD08059885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5713266
• LogD (pH = 7.4): -0.6646784
• Log P: 1.4204739
• Molar Refractivity: 48.3653 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2