ethyl 2-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]acetate

• ChemBase ID: 60956
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1=C(NCC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CNC1=NCCCCC1
• InChI: InChI=1S/C10H18N2O2/c1-2-14-10(13)8-12-9-6-4-3-5-7-11-9/h2-8H2,1H3,(H,11,12)
• InChIKey: CADHSHPFRPLEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-(4,5,6,7-tetrahydro-3H-azepin-2-ylamino)acetate
• Synonyms: Ethyl N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-glycinate

Database IDs

• MDL Number: MFCD16653469
• PubChem SID: 162026697
• PubChem CID: 33777998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7669547
• LogD (pH = 7.4): -1.3014387
• Log P: 0.6376509
• Molar Refractivity: 54.016 cm^3
• Polarizability: 21.063967 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false